2,4-Difluorophenyl isothiocyanate - ≥98% , CAS No.141106-52-7

CAS: 141106-52-7 Cat. No.: D122880 분자식: F₂C₆H₃NCS 분자량: 171.17 Beilstein Registry Number: 6919744 EC 번호: 624-035-1

등급 & 순도 ≥98%

Synonyms

2,4-Difluoro-1-isothiocyanatobenzene | 2,4-difluoro-1-isothiocyanato-benzene | 2,4-Difluorophenyl isothiocyanate | 2,4-difluoro-phenyl isothiocyanate | EN300-01243 | MFCD00041044 | SY048957 | AKOS001358595 | CK1145 | D3454 | A21652 | DTXSID00333840 | STK8

Storage

Room temperature,Argon charged

Shipped In

Normal

사양

동의어

2,4-Difluoro-1-isothiocyanatobenzene | 2,4-difluoro-1-isothiocyanato-benzene | 2,4-Difluorophenyl isothiocyanate | 2,4-difluoro-phenyl isothiocyanate | EN300-01243 | MFCD00041044 | SY048957 | AKOS001358595 | CK1145 | D3454 | A21652 | DTXSID00333840 | STK8

사양 및 순도

≥98%

보관 조건

Room temperature,Argon charged

배송

Normal

순수함

≥98%

이름과 식별자

Pubchem Sid

504759011

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504759011

정식 스마일

C1=CC(=C(C=C1F)F)N=C=S

IUPAC Name

2,4-difluoro-1-isothiocyanatobenzene

InChIKey

ABGGPKIFVAIRGU-UHFFFAOYSA-N

INCHI

1S/C7H3F2NS/c8-5-1-2-7(10-4-11)6(9)3-5/h1-3H

이성체 SMILES

C1=CC(=C(C=C1F)F)N=C=S

WGK 독일

3

분자량

171.17

Beilstein

6919744

Reaxy-Rn

6919744

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6919744&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorobenzenes
• Alternative Parents: Aryl fluorides Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Fluorobenzene - Aryl halide - Aryl fluoride - Isothiocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as fluorobenzenes. These are compounds containing one or more fluorine atoms attached to a benzene ring.
• 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

화학 및 물리적 특성

• 감도: Moisture Sensitive
• 굴절률: 1.595
• 발화점(°F): 199.4 °F
• 발화점(°C): 92°C(197°F)
• 끓는점(°C): 86°C/8mmHg
• 분자량: 171.170 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 170.995 Da
• Monoisotopic Mass: 170.995 Da
• Topological Polar Surface Area: 44.500 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