Basic information
- CAS
4681-11-2- Standard SMILES
N#Cc1c(Cl)ccc(Cl)c1Cl- InChIKey
QTUXEYXZJLVGOA-UHFFFAOYSA-N- Molecular formula
- C7H2Cl3N
- Average molar mass
- 206.5 g/mol
- Monoisotopic mass
- 204.925282
Names & identifiers
- Preferred name
- Benzonitrile, 2,3,6-trichloro-
- IUPAC
- 2,3,6-trichlorobenzonitrile
- English name
- Benzonitrile, 2,3,6-trichloro-
- Molecular formula
- C7H2Cl3N
- Molecular weight
- 206.46
Names & synonyms
2,3,6-Trichlorobenzonitrile4681-11-2Benzonitrile, 2,3,6-trichloro-DTXSID50196947RefChem:327977DTXCID901194382,3,6-trichloro-benzonitrileSCHEMBL4422003QTUXEYXZJLVGOA-UHFFFAOYSA-NMFCD18400114
Database identifiers
- CAS
4681-11-2- PubChem CID
- 3014307
- DTXSID
DTXSID50196947- Nikkaji
- J902.383F
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 23.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 185
Physicochemical properties
- Melting point
- 118 · 118-121 °C
- Boiling point
- 293.2 · 293.2±35.0 °C(Predicted)
- Density
- 1.54 · 1.54±0.1 g/cm3(Predicted)
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers2 total
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
珠海奥博凯生物医药技术有限公司400-0628126 · [email protected]
Related reactions
2 records
Compound notes
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