CAS 2417-90-5 3-Bromopropionitrile (HCID 17020)

Names & identifiers

Preferred name: 3-Bromopropionitrile
IUPAC: 3-bromopropanenitrile
English name: 3-Bromopropionitrile
Molecular formula: C3H4BrN
Molecular weight: 133.97

Names & synonyms

3-Bromopropionitrile2417-90-5Propanenitrile, 3-bromo-3-Bromopropiononitrile6EP8MS6M7UNSC-8021DTXSID00623971Bromo2cyanoethane3bromopropanenitrile2Bromoethyl cyanide2Cyanoethyl bromidebetaBromopropionitrile

Show more names

3-Bromopropanenitrile3-bromo-Propanenitrileusafdo-51USAF do-512-bromoethylcyanide2-cyanoethylbromide3-Bromoethyleyanideβ-Bromopropionitrile3-bromo-propionitril3-Bromoethyl cyanide

Propionitrile, 3bromoPropanenitrile, 3bromoPropionitrile, betabromoRefChem:93262DTXCID1037018219-332-4CQZIEDXCLQOOEH-UHFFFAOYSA-NInChI=1/C3H4BrN/c4-2-1-3-5/h1-2H

Database identifiers

CAS: 2417-90-5
PubChem CID: 17020
DTXSID: DTXSID0062397
UNII: 6EP8MS6M7U
EC Number: 219-332-4
Nikkaji: J51.098J

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 23.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 5
Formal charge: 0
Complexity: 51

Physicochemical properties

Boiling point: 76 · 76-78 °C10 mm Hg(lit.)
Density: 1.615 g/mL · 1.615 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.481(lit.)
Flash point: 207 °F · 207 °F
storage temp.: 30 °C · Store below +30°C.
solubility: Soluble in ethanol, ether.
form: clear liquid
color: Colorless to Light yellow to Light orange
BRN: 1738565 · 1738565
Exposure limits: 25 mg/m3 · NIOSH: IDLH 25 mg/m3
InChI: InChI=1S/C3H4BrN/c4-2-1-3-5/h1-2H2
InChIKey: CQZIEDXCLQOOEH-UHFFFAOYSA-N
SMILES: C(#N)CCBr
CAS DataBase Reference: 2417 · 2417-90-5(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 6 EP8MS6M7U · 6EP8MS6M7U
EPA Substance Registry System: 3 · Propanenitrile, 3-bromo- (2417-90-5)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301+H311+H331-H315-H319-H335
Precautionary statements: 501 · P501-P270-P261-P271-P264-P280-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: T
Risk Statements: 23 · 23/24/25-36/37/38
Safety Statements: 26 · 26-36/37-45
RIDADR: 3276 · UN 3276 6.1/PG 2
WGK Germany: 3 · 3
RTECS: 1050000 · UG1050000
F: 8 · 8
TSCA: TSCA listed
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29269090 · 29269090
Storage Class: 6.1 A · 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
Hazard Classifications: 2 Oral · Acute Tox. 2 Oral
Limited Quantities: 100 ml · 100ml (liquid) or 0.5 Kg (solid)
Excepted Quantities: Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml)

Safety & regulation

Safety data

F: 8
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
rtecs: UG1050000
ridadr: UN 3276 6.1/PG 2
hs_code: 29269090
risk_code: 23/24/25-36/37/38
Signal word: Danger
Symbol(GHS): GHS06
hazard_code: T
safety_code: 26-36/37-45
hazard_class: 6.1
Storage Class: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
packing_group: III
Hazard statements: H301+H311+H331-H315-H319-H335
Limited Quantities: 100ml (liquid) or 0.5 Kg (solid)
Excepted Quantities: Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml)
Hazard Classifications: Acute Tox. 2 Oral
Precautionary statements: P501-P270-P261-P271-P264-P280-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405

Chemistry & industry

Applications · 1 item

Uses3-Bromopropionitrile was used as the initiator in the atom transfer radical polymerization of acrylonitrile. It was used in coupling reactions of a number of aromatic and heteroaromatic phenols with alkyl, acyl or benzoyl halides in acetonitrile with cesium fluoride-Celite.