1,3-Dichloro-2-propanol - ≥98% , CAS No.96-23-1

CAS: 96-23-1 Cat. No.: D110862 분자식: C₃H₆C_l2O 분자량: 128.99 Beilstein Registry Number: 1732063 EC 번호: 202-491-9

GRADE & PURITY ≥98%

Synonyms

EINECS 247-787-9 | FT-0606643 | NSC 70982 | UN 2750 | DTXSID6025010 | HSDB 5302 | Gdch | J-503895 | Q10843705 | 1,3-Dichloroisopropyl alcohol | NCGC00091689-01 | NCGC00091689-03 | NSC70982 | NSC-70982 | CCRIS 953 | 1,3-DICHLORO-2-PROPANOL [IARC] | NCGC002

Storage

Room temperature,Argon charged

Shipped In

FedEx DG Service

개요

1,3-Dichloro-2-propanol is a food processing contaminant. Biotransformation of 1,3-dichloro-2-propanol to epichlorohydrin by the whole cells of recombinant Escherichia coli via resin-based in situ product removal has been investigated.

Specifications

동의어

EINECS 247-787-9 | FT-0606643 | NSC 70982 | UN 2750 | DTXSID6025010 | HSDB 5302 | Gdch | J-503895 | Q10843705 | 1,3-Dichloroisopropyl alcohol | NCGC00091689-01 | NCGC00091689-03 | NSC70982 | NSC-70982 | CCRIS 953 | 1,3-DICHLORO-2-PROPANOL [IARC] | NCGC002

사양 및 순도

≥98%

보관 조건

Room temperature,Argon charged

배송

FedEx DG Service

순수함

≥98%

이름과 식별자

Pubchem Sid

488180371

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488180371

정식 스마일

C(C(CCl)O)Cl

IUPAC Name

1,3-dichloropropan-2-ol

InChIKey

DEWLEGDTCGBNGU-UHFFFAOYSA-N

INCHI

1S/C3H6Cl2O/c4-1-3(6)2-5/h3,6H,1-2H2

이성체 SMILES

C(C(CCl)O)Cl

WGK 독일

3

RTECS

UB1400000

UN 번호

2750

포장 그룹

II

분자량

128.99

Beilstein

1732063

Reaxy-Rn

1732063

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1732063&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • 분류 Halohydrins
      • Subclass Chlorohydrins

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• 분류: Halohydrins
• Subclass: Chlorohydrins
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorohydrins
• Alternative Parents: Secondary alcohols Organochlorides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Secondary alcohol - Chlorohydrin - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organochloride - Alkyl halide - Alkyl chloride - Alcohol - Aliphatic acyclic compound
• 설명: This compound belongs to the class of organic compounds known as chlorohydrins. These are alcohols substituted by a chlorine atom at a saturated carbon atom otherwise bearing only hydrogen or hydrocarbyl groups.
• External Descriptors: secondary alcohol - organochlorine compound

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)

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Fully miscible in water.
• 감도: air sensitive
• 굴절률: 1.4802
• 발화점(°C): 85℃
• 끓는점(°C): 174°C
• 녹는점(°C): -4°C
• 분자량: 128.979 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 127.98 Da
• Monoisotopic Mass: 127.98 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 28.000
• 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