Basic information
- CAS
2179-45-5- Standard SMILES
N#Cc1ccc(C(Cl)(Cl)Cl)cc1- InChIKey
KHBCTNHFESKSDC-UHFFFAOYSA-N- Molecular formula
- C8H4Cl3N
- Average molar mass
- 220.5 g/mol
- Monoisotopic mass
- 218.940932
Names & identifiers
- Preferred name
- 4-(Trichloromethyl)benzonitrile
- IUPAC
- 4-(trichloromethyl)benzonitrile
- English name
- 4-Trichloromethylbenzonitrile
- Molecular formula
- C8H4Cl3N
- Molecular weight
- 220.48
Names & synonyms
4-(trichloromethyl)benzonitrile2179-45-5DTXSID00301347RefChem:289494DTXCID00252481862-243-64-TRICHLOROMETHYLBENZONITRILEMFCD00087875NSC142538p-cyanobenzotrichlorideSCHEMBL10524054KHBCTNHFESKSDC-UHFFFAOYSA-N
Show more names
Tranexamic Impurity 8p-cyanobenzo trichlorideTranexamic Acid Impurity 104-Cyano-1-trichloromethylbenzeneBenzonitrile, 4-(trichloromethyl)-4-(trichloromethyl)benzenecarbonitrileBetrixaban 4-Trichloromethylbenzonitrile Impurity
CAA17945NSC-142538EN300-208951
Database identifiers
- CAS
2179-45-5- PubChem CID
- 285544
- DTXSID
DTXSID00301347- EC Number
- 862-243-6
- Nikkaji
- J657.283I
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 23.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 192
Physicochemical properties
- Melting point
- 40 · 40-41 °C
- Boiling point
- 160 · 160-162 °C
- Density
- 1.45 · 1.45±0.1 g/cm3(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H319-H312-H335-H315-H332
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P-P261-P271-P304+P340-P312-P280-P302+P352-P312-P322-P363-P501-P264-P280-P302+P352-P321-P332+P313-P362
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H319-H312-H335-H315-H332
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P-P261-P271-P304+P340-P312-P280-P302+P352-P312-P322-P363-P501-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Applications
Uses4-(Trichloromethyl)benzonitrile, is a building block used in various chemical syntheis such as in preparation of Betrixaban (B329500), a novel anticoagulant, and an oral direct inhibitor of factor Xa (FXa) for use in the prevention of venous thromboembolism (VTE).
Upstream & downstream products
Upstream raw materials
Suppliers6 total
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
广州隽唐科技有限公司020-36607679 13502246435 · [email protected]
希瓦生物科技（广州）有限公司13268215580 · [email protected]
PT CHEM GROUP LIMITED+86-85511178; +86-85511178 · [email protected]
杭州洁汉化工有限公司+86-571-86217390; +8618058761490 · [email protected]
Related reactions
1 records
Compound notes
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