Basic information
- Standard SMILES
N#CCc1cccc(Br)c1- InChIKey
UUZYFBXKWIQKTF-UHFFFAOYSA-N- Molecular formula
- C8H6BrN
- Average molar mass
- 196.04 g/mol
- Monoisotopic mass
- 194.96836129
Names & identifiers
- Preferred name
- (3-Bromophenyl)acetonitrile
- IUPAC
- 2-(3-bromophenyl)acetonitrile
Names & synonyms
31938-07-5Benzeneacetonitrile, 3-bromo-(3-Bromophenyl)acetonitrileEINECS 250-867-6RefChem:400001250-867-63-Bromophenylacetonitrile3-Bromobenzyl cyanide2-(3-bromophenyl)acetonitrilem-Bromobenzyl cyanide3-BROMOBENZENEACETONITRILEMFCD00001906
Show more names
3-bromo-benzylcyanide3-bromophenyl acetonitrile3-bromo-benzeneacetonitrileSCHEMBL332680STR05589CS-W008786PS-47773-Brombenzylcyanid
Database identifiers
- CAS
31938-07-5- PubChem CID
- 36023
- DTXSID
DTXSID4075322- EC Number
- 250-867-6
- Nikkaji
- J74.818H
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 23.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 147
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (89.4%): 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)
Aggregated GHS information provided per 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (89.4%)
Related reactions
58 records
Linked notes
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