Basic information
- CAS
2042-37-7- Standard SMILES
N#Cc1ccccc1Br- InChIKey
AFMPMSCZPVNPEM-UHFFFAOYSA-N- Molecular formula
- C7H4BrN
- Average molar mass
- 182.02 g/mol
- Monoisotopic mass
- 180.95271123
Overview
structure in first source
Names & identifiers
- Preferred name
- 2-Bromobenzonitrile
- IUPAC
- 2-bromobenzonitrile
- English name
- 2-Bromobenzonitrile
- Molecular formula
- C7H4BrN
- Molecular weight
- 182.02
Names & synonyms
2-BROMOBENZONITRILE2042-37-7o-BromobenzonitrileBenzonitrile, 2-bromo-1-Bromo-2-cyanobenzeneo-Bromocyanobenzene8LSJ4JR86WNSC-59730DTXSID50174366RefChem:85849DTXCID0096857218-045-1
Show more names
2-BromoOBBNO BroMoxynilBenzhydrol LR2-of broMoxynil2-BrombenzonitrilAdjacent broMoxynilo-bromo-benzonitril2-bromo-benzonitril
Benzonitrile, o-bromo-bromobenzonitrile2-BromobenzenecarbonitrileMFCD00001772NSC597302-CYANO-1-BROMOBENZENESTR06628STL168043
Database identifiers
- CAS
2042-37-7- PubChem CID
- 16272
- DTXSID
DTXSID50174366- ChEMBL
CHEMBL3248212- UNII
- 8LSJ4JR86W
- EC Number
- 218-045-1
- Nikkaji
- J126.353F
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 23.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 135
Physicochemical properties
- Melting point
- 53 · 53-57 °C(lit.)
- Boiling point
- 251 · 251-253 °C(lit.)
- Density
- 1.496 · 1.496
- refractive index
- 1.5999 · 1.5999 (estimate)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- 10.5 g/l · 10.5g/l
- form
- Crystalline Solid
- color
- White to yellow
- PH
- 6.6 · 6.6 (10.5g/l, H2O, 23℃)
- BRN
- 2042185 · 2042185
- InChI
- InChI=1S/C7H4BrN/c8-7-4-2-1-3-6(7)5-9/h1-4H
- InChIKey
- AFMPMSCZPVNPEM-UHFFFAOYSA-N
- SMILES
- C(#N)C1=CC=CC=C1Br
- CAS DataBase Reference
- 2042 · 2042-37-7(CAS DataBase Reference)
- FDA UNII
- 8 LSJ4JR86W · 8LSJ4JR86W
- NIST Chemistry Reference
- 2 · Benzonitrile, 2-bromo-(2042-37-7)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301-H312-H319-H412
- Precautionary statements
- 264 · P264-P273-P280-P301+P310-P302+P352+P312-P305+P351+P338
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- Hazard Codes
- Xn,Xi
- Risk Statements
- 22 · 22-36/37/38-20/21/22
- Safety Statements
- 22 · 22-24/25-36/37/39-26
- RIDADR
- 3276 · 3276
- WGK Germany
- 2 · 2
- RTECS
- 2459750 · DI2459750
- Hazard Note
- Harmful/Irritant
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 29269095 · 29269095
- Storage Class
- 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- 3 OralAcute · Acute Tox. 3 OralAcute Tox. 4 DermalAquatic Chronic 3Eye Irrit. 2
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (90.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P273, 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 54 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationStatus: Active Update: 02-02-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/34475
Hazard Classes and CategoriesAcute Tox. 4 (90.7%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 2
- rtecs
- DI2459750
- ridadr
- 3276
- hs_code
- 29269095
- risk_code
- 22-36/37/38-20/21/22
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- Xn,Xi
- hazard_note
- Harmful/Irritant
- safety_code
- 22-24/25-36/37/39-26
- hazard_class
- 6.1
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- packing_group
- III
- Hazard statements
- H301-H312-H319-H412
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 3 OralAcute Tox. 4 DermalAquatic Chronic 3Eye Irrit. 2
- Precautionary statements
- P264-P273-P280-P301+P310-P302+P352+P312-P305+P351+P338
Chemistry & industry
Applications
Uses2-Bromobenzonitrile belongs to a group of ortho-substituted bromobenzenes that have varying hepatotoxicity effects in the presence of rat liver microsomes in vitro. 2-Bromobenzonitrile is also used as a starting material to synthesize novel benzothiophene derivatives that were found to exhibit antibacterial and antifungal activity. It is commonly employed in reactions that require an electron-rich species to carry out nucleophilic substitution (or addition) reactions.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
163 records
Compound notes
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