3,4-Dichlorophenyl isocyanate - ≥97% , CAS No.102-36-3

CAS: 102-36-3 Cat. No.: D102133 분자식: Cl₂C₆H₃NCO 분자량: 188.01 Beilstein Registry Number: 608325 EC 번호: 203-026-2

GRADE & PURITY ≥97%

Synonyms

DTXSID9033008 | Isocyanic Acid 3,4-Dichlorophenyl Ester | Tox21_200085 | 3.4-dichlorophenyl-isocyanate | Benzene, 1,2-dichloro-4-isocyanato- | BRN 0608325 | I0092 | 1,2-Dichloro-4-isocyanatobenzene # | BBL027368 | NCGC00090976-01 | 3,4-Dichlorphenyl isocy

Storage

Store at 2-8°C

Shipped In

Wet ice,FedEx DG Service

Specifications

동의어

DTXSID9033008 | Isocyanic Acid 3,4-Dichlorophenyl Ester | Tox21_200085 | 3.4-dichlorophenyl-isocyanate | Benzene, 1,2-dichloro-4-isocyanato- | BRN 0608325 | I0092 | 1,2-Dichloro-4-isocyanatobenzene # | BBL027368 | NCGC00090976-01 | 3,4-Dichlorphenyl isocy

사양 및 순도

≥97%

보관 조건

Store at 2-8°C

배송

Wet ice,FedEx DG Service

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순수함

≥97%

이름과 식별자

• Pubchem Sid: 508808647
• 정식 스마일: C1=CC(=C(C=C1N=C=O)Cl)Cl
• IUPAC Name: 1,2-dichloro-4-isocyanatobenzene
• InChIKey: MFUVCHZWGSJKEQ-UHFFFAOYSA-N
• INCHI: 1S/C7H3Cl2NO/c8-6-2-1-5(10-4-11)3-7(6)9/h1-3H
• 이성체 SMILES: C1=CC(=C(C=C1N=C=O)Cl)Cl
• WGK 독일: 2
• RTECS: NQ8760000
• UN 번호: 2250
• 포장 그룹: II
• 분자량: 188.01
• Beilstein: 608325
• Reaxy-Rn: 608325
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=608325&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Level5 Chlorobenzenes
          • Level6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Chlorobenzenes
• Direct Parent: Dichlorobenzenes
• Alternative Parents: Aryl chlorides Isocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 1,2-dichlorobenzene - Aryl chloride - Aryl halide - Isocyanate - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

관련 대상(인간)

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

Discover Target: NR3C1

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RXRA Tclin Retinoid X receptor alpha (3637 Activities)

Discover Target: RXRA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

AHR Tclin Aryl hydrocarbon receptor (1071 Activities)

Discover Target: AHR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

NR1H4 Tclin Bile acid receptor FXR (6228 Activities)

Discover Target: NR1H4

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TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

Discover Target: TP53

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Lymphoblastoid cell (5959 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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관련 대상(비인간)

Cruzipain (33337 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Ppard Peroxisome proliferator-activated receptor delta (358 Activities)

Discover Target: Ppard

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Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

lef Anthrax lethal factor (7585 Activities)

Discover Target: lef

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Rorc Nuclear receptor ROR-gamma (89407 Activities)

Discover Target: Rorc

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작용 메커니즘

화학 및 물리적 특성

• 용해성: Soluble in most organic solvents.
• 감도: Moisture sensitive.
• 발화점(°F): 253.4 °F
• 발화점(°C): 123 °C
• 끓는점(°C): 118-120°C/18mmHg
• 녹는점(°C): 41-43°C
• 분자량: 188.010 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 186.959 Da
• Monoisotopic Mass: 186.959 Da
• Topological Polar Surface Area: 29.400 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 179.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

참고 문헌

1. Xi Chen, Lijiaqi Zhang, Min Wu, Yong Huang.  (2022)  Preparing Hydrophobic Cellulose Nanofibers-SiO2 Films and Coating by One-Step Mechanochemical Method.  Polymers,  14  (20): (4413).  [PMID:36297992] [10.3390/polym14204413]