Benzonitrile, 3-(bromomethyl)-
Basic information
- CAS
28188-41-2- Standard SMILES
N#Cc1cccc(CBr)c1- InChIKey
CVKOOKPNCVYHNY-UHFFFAOYSA-N- Molecular formula
- C8H6BrN
- Average molar mass
- 196.04 g/mol
- Monoisotopic mass
- 194.96836
Names & identifiers
- Preferred name
- Benzonitrile, 3-(bromomethyl)-
- IUPAC
- 3-(bromomethyl)benzonitrile
- English name
- 3-Cyanobenzyl bromide
- Molecular formula
- C8H6BrN
- Molecular weight
- 196.04
Names & synonyms
3-(Bromomethyl)benzonitrile3-Cyanobenzyl bromide28188-41-2alpha-Bromo-m-tolunitrilem-Cyanobenzyl bromideBenzonitrile, 3-(bromomethyl)-m-(Bromomethyl)benzonitrilem-Cyano-alpha-bromotolueneEINECS 248-890-1NSC 108298m-Tolunitrile, alpha-bromo-3-(bromomethyl)-benzonitrile
Show more names
3-Cyanobenzyl3-(broMoMethyl)TIMTEC-BB SBB0079973-Cyanobenzyl bromidà-bromo-m-tolunitrile2-BROMO-M-TOLUNITRILE
DTXSID8067363RefChem:566211DTXCID6037778m-Tolunitrile, alpha-bromo-(8CI)3-BromomethylbenzonitrileMFCD00001809m-Tolunitrile, .alpha.-bromo-A-BROMO-M-TOLUNITRILE
Database identifiers
- CAS
28188-41-2- PubChem CID
- 97249
- DTXSID
DTXSID8067363- UNII
- VH59MX94H3
- EC Number
- 248-890-1
- Nikkaji
- J126.368D
Properties
Computed structural properties
- XLogP
- 2.3
- 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
- 93 · 93-96 °C
- Boiling point
- 130 °C · 130 °C / 4mmHg
- Density
- 1.5466 · 1.5466 (rough estimate)
- vapor pressure
- 0.657 Pa · 0.657Pa at 25℃
- refractive index
- 1.655 · 1.6550 (estimate)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- slightly sol. in Methanol
- form
- Crystalline Powder
- color
- Almost white to beige
- Water Solubility
- 209 mg/L · 209mg/L at 25℃
- BRN
- 742356 · 742356
- InChI
- 1S/C8H6BrN/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,5H2
- InChIKey
- CVKOOKPNCVYHNY-UHFFFAOYSA-N
- SMILES
- BrCc1cccc(c1)C#N
- LogP
- 2.43 at · 2.43 at 25℃
- CAS DataBase Reference
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
Danger
H302 (16.3%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P261, P264, P270, P271, P272, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P333+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 49 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
REACH registered substance: α-bromo-m-toluonitrile (EC: 248-890-1)
3-(Bromomethyl)-benzonitrile: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (16.3%)
Safety data
- F
- 10-19-21
- PPE
- Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3261 8/PG 2
- hs_code
- 2926909090
- risk_code
- 34
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- C
- hazard_note
- Corrosive
- safety_code
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzonitrile, 3-(bromomethyl)-: ACTIVE
Applications
Uses3-(Bromomethyl)benzonitrile was used in the synthesis of 3-(bromomethyl)benzaldehyde.
General Description3-(Bromomethyl)benzonitrile undergoes Suzuki cross-coupling reaction with bis(pinacolato)diboron.
Upstream & downstream products
Downstream products
Related reactions
333 records
Compound notes
Loading…