CAS 105942-09-4 4-(Bromomethyl)-3-fluorobenzonitrile (HCID 2783149)

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Basic information

CAS: 105942-09-4
Standard SMILES: N#Cc1ccc(CBr)c(F)c1
InChIKey: ZESZAIOGACKOMB-UHFFFAOYSA-N
Molecular formula: C8H5BrFN
Average molar mass: 214.03 g/mol
Monoisotopic mass: 212.95893948

Names & identifiers

Preferred name: 4-(Bromomethyl)-3-fluorobenzonitrile
IUPAC: 4-(bromomethyl)-3-fluorobenzonitrile
English name: 2-Fluoro-4-cyanobenzyl bromide
Molecular formula: C8H5BrFN
Molecular weight: 214.03

Names & synonyms

105942-09-44-(Bromomethyl)-3-fluorobenzonitrileDTXSID30382462RefChem:288617DTXCID60333487675-411-74-Cyano-2-fluorobenzyl Bromide2-fluoro-4-cyanobenzyl bromide4-bromomethyl-3-fluorobenzonitrileMFCD073683414-(bromomethyl)-3-fluoro-benzonitrile4-(Bromomethyl)-3-fluoroben

Show more names

4-Cyano-2-fluorbenzylbromid2-Fluoro-4-cyanobenzy1 bromide2-FLUORO-4-CYANO-BENZYLBROMIDE4-Cyano-2-fluorobenzylbromide97%BENZONITRILE, 4-(BROMOMETHYL)-3-FLUORO-4-(Bromomethyl)-3-fluorobenzonitrile 97%4-(Bromomethyl)-3-fluorobenzonitrile >

4-cyano-2-fluoro-benzylbromide4-cyano-2-fluoro benzyl bromide4-bromomethyl-3-fluoro-benzonitrileCS-W001261B3204EN300-24736F2163-0116Z199533566

Database identifiers

CAS: 105942-09-4
PubChem CID: 2783149
DTXSID: DTXSID30382462
EC Number: 675-411-7
Nikkaji: J1.614.909H

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 23.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 174

Physicochemical properties

Melting point: 77 °C · 77 °C
Boiling point: 276.4 · 276.4±30.0 °C(Predicted)
Density: 1.59 · 1.59±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: Solid
color: Off-white
Sensitive: Lachrymatory
InChI: InChI=1S/C8H5BrFN/c9-4-7-2-1-6(5-11)3-8(7)10/h1-3H,4H2
InChIKey: ZESZAIOGACKOMB-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=C(CBr)C(F)=C1
CAS DataBase Reference: 105942 · 105942-09-4(CAS DataBase Reference)
Symbol(GHS): 6 · GHS06,GHS07,GHS05
Signal word: Danger
Hazard statements: 302 · H302-H312-H314-H318-H332-H301-H315-H319

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (33.3%): Toxic if swallowed [Danger Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P321, P330, P332+P317, P337+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (33.3%)

Safety data

ridadr: 3439
hs_code: 29269090
Signal word: Danger
Symbol(GHS): GHS06,GHS07,GHS05
hazard_code: C
hazard_note: Corrosive/Lachrymatory
hazard_class: 8
packing_group: III
Hazard statements: H302-H312-H314-H318-H332-H301-H315-H319
Limited Quantities: 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Precautionary statements: P264-P270-P280-P301+P310+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P405-P501-P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P501a