CAS 79630-23-2 3-Bromo-4-fluorobenzonitrile (HCID 123579)

Names & identifiers

Preferred name: 3-Bromo-4-fluorobenzonitrile
IUPAC: 3-bromo-4-fluorobenzonitrile
English name: 3-Bromo-4-fluorobenzonitrile
Molecular formula: C7H3BrFN
Molecular weight: 200.01

Names & synonyms

3-Bromo-4-fluorobenzonitrile79630-23-2DTXSID00229815EINECS 279-200-7JKCYKISVUIVZCS-UHFFFAOYSA-RefChem:93158DTXCID50152306279-200-7InChI=1/C7H3BrFN/c8-6-3-5(4-10)1-2-7(6)9/h1-3HJKCYKISVUIVZCS-UHFFFAOYSA-NBenzonitrile, 3-bromo-4-fluoro-4-FLUORO-3-BROMOBENZONITRILE

Show more names

LABOTEST-BB LT011432835-Cyano-2-fluorobromobenzene3-Bromo-4-fluorobenzonitrile>Benzonitrile, 3-bromo-4-fluoro-3-Bromo-4-fluorobenzonitrile98%3-Bromo-4-fluorobenzonitrile 98%3-Bromo-4-fluorobenzonitrile ,99%3-BroMo-4-fluorobenzonitrile, 97+%

MFCD000554323-bromo-4-fluoro-benzonitrile3-bromo-4-fluorobenzenecarbonitrile3-Bromo-4-flurobenzonitrile4-Cyano-1-fluoro-2-bromobenzeneAKOS005255011AC-2775CS-0007567

Database identifiers

CAS: 79630-23-2
PubChem CID: 123579
DTXSID: DTXSID00229815
EC Number: 279-200-7
Nikkaji: J320.123F

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 23.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 162

Physicochemical properties

Melting point: 54 · 54-58 °F(lit.)
Boiling point: 134 · 134-136°C 33mm
Density: 1.7286 · 1.7286 (rough estimate)
refractive index: 1.532 · 1.5320 (estimate)
Flash point: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: powder to crystal
color: White to Light yellow
Water Solubility: insoluble
BRN: 8198509 · 8198509
InChI: InChI=1S/C7H3BrFN/c8-6-3-5(4-10)1-2-7(6)9/h1-3H
InChIKey: JKCYKISVUIVZCS-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=C(F)C(Br)=C1
CAS DataBase Reference: 79630 · 79630-23-2(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 6 · GHS06,GHS07
Signal word: Warning
Hazard statements: 331 · H331-H301+H311+H331-H302-H312-H315-H319-H332-H335
Precautionary statements: 304 · P304+P340-P501a-P264-P270-P271-P301+P310+P330-P302+P352+P312+P361+P364-P304+P340+P311-P305+P351+P338+P337+P313-P403+P233-P405-P501-P261-P280-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn,T,Xi
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 26 · 26-36-36/37/39-22
RIDADR: 3439 · 3439
WGK Germany: 3 · 3
Hazard Note: Toxic
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29269090 · 29269090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Limited Quantities: 5 kg · 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (96%): 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 50 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (96%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
ridadr: 3439
hs_code: 29269090
risk_code: 20/21/22-36/37/38
Signal word: Warning
Symbol(GHS): GHS06,GHS07
hazard_code: Xn,T,Xi
hazard_note: Toxic
safety_code: 26-36-36/37/39-22
hazard_class: 6.1
Storage Class: 11 - Combustible Solids
packing_group: III
target organs: Respiratory system
Hazard statements: H331-H301+H311+H331-H302-H312-H315-H319-H332-H335
Limited Quantities: 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P304+P340-P501a-P264-P270-P271-P301+P310+P330-P302+P352+P312+P361+P364-P304+P340+P311-P305+P351+P338+P337+P313-P403+P233-P405-P501-P261-P280-P305+P351+P338

Chemistry & industry

Applications · 1 item

Uses3-Bromo-4-fluorobenzonitrile is mainly used as an intermediate in the synthesis of pesticides, medicines, and dyes in organic synthesis. It is obtained by adding cuprous bromide (CuBr) to 4-fluorobenzonitrile. In industrial applications, halogens can be introduced through specific chemical reactions to synthesize more complex organic compounds.