4-Fluoro-2-methylbenzonitrile

HCID 3826055CAS 147754-12-9

Substructure search Find similar structures

Basic information

Standard SMILES: Cc1cc(F)ccc1C#N
InChIKey: BJBXUIUJKPOZLV-UHFFFAOYSA-N
Molecular formula: C8H6FN
Average molar mass: 135.14 g/mol
Monoisotopic mass: 135.04842741

Names & identifiers

Preferred name: 4-Fluoro-2-methylbenzonitrile
IUPAC: 4-fluoro-2-methylbenzonitrile
English name: 4-Fluoro-2-methylbenzonitrile
Molecular formula: C8H6FN
Molecular weight: 135.14

Names & synonyms

4-Fluoro-2-methylbenzonitrile147754-12-9DTXSID30396948RefChem:98960DTXCID60347807604-600-9BENZONITRILE, 4-FLUORO-2-METHYL-MFCD030951064-fluoro-2-methyl-benzonitrileTrelagliptin Impurity 8methyl 4-fluorobenzonitrile2-methyl-4-fluorobenzonitrile

Show more names

4-Fluoro-2-methylbenAlogliptin Impurity 84Trelagliptin Impurity 58Methyl-4-fluorobenzonitrile2-Methy-4-Fluoro benzonitrile4-Fluoro-2-methylbenzonitrile >4-Fluoro-2-methylbenzonitrile,97%

CS-W003024AC-4086PS-9125SY004460EN300-76865Z1191845296BCP134304-fluoro-2-methylbenzenecarbonitrile

Database identifiers

CAS: 147754-12-9
PubChem CID: 3826055
DTXSID: DTXSID30396948
EC Number: 604-600-9
Nikkaji: J2.646.689J

Properties

Computed structural properties

XLogP: 2.1
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: 158

Physicochemical properties

Melting point: 70 · 70-74 °C (lit.)
Boiling point: 214.6 · 214.6±20.0 °C(Predicted)
Density: 1.11 · 1.11±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
color: White to Almost white
InChI: InChI=1S/C8H6FN/c1-6-4-8(9)3-2-7(6)5-10/h2-4H,1H3
InChIKey: BJBXUIUJKPOZLV-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=C(F)C=C1C
CAS DataBase Reference: 147754 · 147754-12-9(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi,T
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
RIDADR: 3439 · UN3439
WGK Germany: 3 · 3
Hazard Note: Irritant
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29269090 · 29269090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (14.6%): 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 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.