CAS 170572-49-3 3-Fluoro-4-methylbenzonitrile (HCID 585140)

Names & identifiers

Preferred name: 3-Fluoro-4-methylbenzonitrile
IUPAC: 3-fluoro-4-methylbenzonitrile
English name: 3-Fluoro-4-methylbenzonitrile
Molecular formula: C8H6FN
Molecular weight: 135.14

Names & synonyms

3-Fluoro-4-methylbenzonitrile170572-49-3DTXSID10342862RefChem:501791DTXCID70293942626-846-6Benzonitrile, 3-fluoro-4-methyl-3-Fluoro-p-tolunitrile2-Fluoro-4-cyanotolueneMFCD001531743-fluoro-4-methylbenzenecarbonitrile4-cyano-2-fluorotoluene

Show more names

3-Fluoro-4-methylben3-Fluoro-p-tolunitrile>Fluoro-4-methylbenzonitrile3-Fluoro-p-tolunitrile (CN=1)4-METHYL-3-FLUOROBENZONITRILE4-Cyano-2-fluoro-1-methylbenzene

3-fluoro-4-methyl-benzonitrile3-fluoro-4methylbenzonitrileSCHEMBL100004orb3030368SCHEMBL13128494-Methyl-3-fluoro-benzonitrile3-Fluoro-4-methylbenzonitrile #Fr13964

Database identifiers

CAS: 170572-49-3
PubChem CID: 585140
DTXSID: DTXSID10342862
EC Number: 626-846-6
Nikkaji: J1.298.332H

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: 47 · 47-51 °C
Boiling point: 204 °C · 204°C
Density: 1.11 · 1.11±0.1 g/cm3(Predicted)
Flash point: 182 °F · 182 °F
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: powder to crystal
color: White to Orange to Green
BRN: 7700177 · 7700177
InChI: InChI=1S/C8H6FN/c1-6-2-3-7(5-10)4-8(6)9/h2-4H,1H3
InChIKey: KUQQONVKIURIQU-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=C(C)C(F)=C1
CAS DataBase Reference: 170572 · 170572-49-3(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 318 · H318
Precautionary statements: 280 · P280-P305+P351+P338
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi,T
Risk Statements: 41 · 41
Safety Statements: 26 · 26-39
RIDADR: 3276 · 3276
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: 1 · Eye Dam. 1
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

Danger

H302 (16%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+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 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (16%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
ridadr: 3276
hs_code: 29269090
risk_code: 41
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: Xi,T
hazard_note: Toxic
safety_code: 26-39
hazard_class: 6.1
Storage Class: 11 - Combustible Solids
packing_group: III
Hazard statements: H318
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: Eye Dam. 1
Precautionary statements: P280-P305+P351+P338