CAS 326-62-5 Benzeneacetonitrile, 2-fluoro- (HCID 67592)

Substructure search Find similar structures

Basic information

CAS: 326-62-5
Standard SMILES: N#CCc1ccccc1F
InChIKey: DAVJMKMVLKOQQC-UHFFFAOYSA-N
Molecular formula: C8H6FN
Average molar mass: 135.14 g/mol
Monoisotopic mass: 135.04842736

Names & identifiers

Preferred name: Benzeneacetonitrile, 2-fluoro-
IUPAC: 2-(2-fluorophenyl)acetonitrile
English name: 2-Fluorobenzyl cyanide
Molecular formula: C8H6FN
Molecular weight: 135.14

Names & synonyms

326-62-52-Fluorophenylacetonitrileo-FluorophenylacetonitrileBenzeneacetonitrile, 2-fluoro-o-Fluorobenzyl cyanideAcetonitrile, (o-fluorophenyl)-2-FLUOROBENZENEACETONITRILEEINECS 206-313-0NSC 88280DTXSID1059810RefChem:562953DTXCID0038540

Show more names

Endothelin 1，TFAo-Fluorobenzyl nitrile2-Fluorophenylacetonitr2-FluorobenzylCyanide>2-Fluoroethylene nitrile2-Fluorophdnylacetonitrile

206-313-0InChI=1/C8H6FN/c9-8-4-2-1-3-7(8)5-6-10/h1-4H,5H2-(2-fluorophenyl)acetonitrile2-Fluorobenzyl cyanide(2-fluorophenyl)acetonitrileMFCD000018972-(2-fluorophenyl)ethanenitrileNCIOpen2_001403

Database identifiers

CAS: 326-62-5
PubChem CID: 67592
DTXSID: DTXSID1059810
EC Number: 206-313-0
Nikkaji: J193.744H

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 23.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 147

Physicochemical properties

Boiling point: 114 · 114-117 °C/20 mmHg (lit.)
Density: 1.059 g/mL · 1.059 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.5009(lit.)
Flash point: 110 °F · 110 °F
storage temp.: Sealed in dry,Room Temperature
form: clear liquid
color: Colorless to Red to Green
Specific Gravity: 1.14 · 1.14
BRN: 1862361 · 1862361
Exposure limits: 25 mg/m3 · NIOSH: IDLH 25 mg/m3
InChI: 1S/C8H6FN/c9-8-4-2-1-3-7(8)5-6-10/h1-4H,5H2
InChIKey: DAVJMKMVLKOQQC-UHFFFAOYSA-N
SMILES: Fc1ccccc1CC#N
CAS DataBase Reference: 326 · 326-62-5(CAS DataBase Reference)
NIST Chemistry Reference: 2 · Benzeneacetonitrile, 2-fluoro-(326-62-5)

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H226 (10.6%): Flammable liquid and vapor [Warning Flammable liquids]；H302 (97.9%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (97.9%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (97.9%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (97.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (97.9%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (87.2%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 7 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

Hazard Classes and CategoriesFlam. Liq. 3 (10.6%)；Acute Tox. 4 (97.9%)；Acute Tox. 4 (97.9%)；Skin Irrit. 2 (97.9%)；Eye Irrit. 2 (97.9%)；Acute Tox. 4 (97.9%)；STOT SE 3 (87.2%)