Basic information
- Standard SMILES
N#Cc1cccc(Br)c1- InChIKey
STXAVEHFKAXGOX-UHFFFAOYSA-N- Molecular formula
- C7H4BrN
- Average molar mass
- 182.02 g/mol
- Monoisotopic mass
- 180.95271
Names & identifiers
- Preferred name
- 3-Bromobenzonitrile
- IUPAC
- 3-bromobenzonitrile
- English name
- 3-Bromobenzonitrile
- Molecular formula
- C7H4BrN
- Molecular weight
- 182.02
Names & synonyms
3-BROMOBENZONITRILEBenzonitrile, 3-bromo-Benzonitrile, m-bromo-EINECS 230-127-9DTXSID00219771mBromobenzonitrile1Bromo3cyanobenzeneBenzonitrile, mbromoBenzonitrile, 3bromoRefChem:93237Benzonitrile, 3bromo (9CI)Benzonitrile, 3-bromo-(9CI)
Show more names
MBBNAKOS B004047Room bromoxynil3-Brombenzonitril3-BROMO-6-PICOLINEBroMoxynil between3-Cyanobromobenzenem-bromo-benzonitril
DTXCID50142262230-127-9InChI=1/C7H4BrN/c8-7-3-1-2-6(4-7)5-9/h1-4STXAVEHFKAXGOX-UHFFFAOYSA-NUN34396952-59-6m-Bromobenzonitrile1-Bromo-3-cyanobenzene
Database identifiers
- CAS
6952-59-6- PubChem CID
- 23381
- DTXSID
DTXSID00219771- ChEMBL
CHEMBL5268822- UNII
- 9M38AQC7J8
- EC Number
- 230-127-9
- Nikkaji
- J126.351J
Properties
Computed structural properties
- XLogP
- 1.8
- 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
Experimental & physicochemical properties
Vapor Pressure0.02 [mmHg]
Physical DescriptionOff-white crystalline solid; [Alfa Aesar MSDS]
Physicochemical properties
- Melting point
- 38 · 38-40 °C(lit.)
- Boiling point
- 225 °C · 225 °C(lit.)
- Density
- 1.562 · 1.562
- refractive index
- 1.5999 · 1.5999 (estimate)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- 0.2 g/l · 0.2g/l
- form
- Crystalline Mass, Crystals or Crystalline Powder
- color
- White to light yellow or beige
- Water Solubility
- Soluble in water (0.2 g/L)
- BRN
- 1858942 · 1858942
- InChI
- InChI=1S/C7H4BrN/c8-7-3-1-2-6(4-7)5-9/h1-4H
- InChIKey
- STXAVEHFKAXGOX-UHFFFAOYSA-N
- SMILES
- C(#N)C1=CC=CC(Br)=C1
- CAS DataBase Reference
- 6952 · 6952-59-6(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- NIST Chemistry Reference
- 3 · 3-Bromobenzoic acid nitrile(6952-59-6)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn,Xi
- Risk Statements
- 20 · 20/21/22-36/37/38-52/53-36-21/22
- Safety Statements
- 26 · 26-36-36/37/39-61
- RIDADR
- 3276 · 3276
- WGK Germany
- 3 · 3
- RTECS
- 2459500 · DI2459500
- Hazard Note
- Harmful/Irritant
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 29269095 · 29269095
- Storage Class
- 13 · 13 - Non Combustible Solids
- Hazard Classifications
- 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (93.9%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (93.9%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (93.9%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (98%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]；H412 (10.2%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
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 49 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Regulatory Information3-Bromobenzonitrile: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryIntraperitoneal LD50 (mouse) = 400 mg/kg; [RTECS] A skin and strong eye irritant; Harmful by ingestion and skin absorption; Toxic by inhalation; [Alfa Aesar MSDS] See NITRILES.
Hazard Classes and CategoriesAcute Tox. 4 (93.9%)；Acute Tox. 4 (93.9%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (93.9%)；STOT SE 3 (98%)；Aquatic Chronic 3 (10.2%)
Regulatory information
Regulatory Information3-Bromobenzonitrile: Does not have an individual approval but may be used under an appropriate group standard
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- rtecs
- DI2459500
- ridadr
- 3276
- hs_code
- 29269095
- risk_code
- 20/21/22-36/37/38-52/53-36-21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- hazard_note
- Harmful/Irritant
- safety_code
- 26-36-36/37/39-61
- hazard_class
- 6.1
- Storage Class
- 13 - Non Combustible Solids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H302+H312+H332-H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
Chemistry & industry
Applications
Uses3-Bromobenzonitrile is involved in the Suzuki reaction under solvent-free conditions.
Upstream & downstream products
Upstream raw materials
Downstream products
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