(3-Bromophenyl)acetonitrile
Basic information
- CAS
31938-07-5- 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
- English name
- 3-Bromophenylacetonitrile
- Molecular formula
- C8H6BrN
- Molecular weight
- 196.04
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
TIMTEC-BB SBB0066253-Bromobenzylnitrilem-Bromophenylacetonitrile3-BROMOBENZYL CYANIDE 98%Alpha-Bromo-M-Tolunitrile98%3-Bromophenylacetonitrile 97%
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
Physicochemical properties
- Melting point
- 27 · 27-28 °C (lit.)
- Boiling point
- 145 · 145-147 °C/10 mmHg (lit.)
- Density
- 1.5466 · 1.5466 (rough estimate)
- refractive index
- 1.57 · 1.5700
- Flash point
- 110 °C · >110°C
- storage temp.
- Sealed in dry,Room Temperature
- form
- liquid
- color
- Colourless
- BRN
- 2355439 · 2355439
- Exposure limits
- 25 mg/m3 · NIOSH: IDLH 25 mg/m3
- InChI
- InChI=1S/C8H6BrN/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6H,4H2
- InChIKey
- UUZYFBXKWIQKTF-UHFFFAOYSA-N
- SMILES
- C1(CC#N)=CC=CC(Br)=C1
- LogP
- 2.22 · 2.220 (est)
- CAS DataBase Reference
- 31938 · 31938-07-5(CAS DataBase Reference)
- EPA Substance Registry System
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
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%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- rtecs
- AL8060000
- ridadr
- 3449
- hs_code
- 29269090
- risk_code
- 36/37/38-20/21/22-20/21/22/36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
- safety_code
- 36/37/39-26-26/36/37/39-36
- hazard_class
- 6.1
- Storage Class
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
- packing_group
- I
- target organs
Chemistry & industry
Applications
Uses3-Bromophenylacetonitrile has been used in the synthesis of:a series of aminoethylbiphenyls, novel 5-HT7 receptor ligands2-(1-cyano-1-(3-bromophenyl))methylidene-3-phenylthiazolidine-4,5-dione
Upstream & downstream products
Downstream products
Related reactions
58 records
Compound notes
Loading…