2-Chloro-4-fluoro-3-methylbenzonitrile

HCID 44550971

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Basic information

CAS: 796600-15-2
Standard SMILES: Cc1c(F)ccc(C#N)c1Cl
InChIKey: IOKBJSAKTZEMBR-UHFFFAOYSA-N
Molecular formula: C8H5ClFN
Average molar mass: 169.58 g/mol
Monoisotopic mass: 169.00945506

Names & identifiers

Preferred name: 2-Chloro-4-fluoro-3-methylbenzonitrile
IUPAC: 2-chloro-4-fluoro-3-methylbenzonitrile
English name: 2-chloro-4-fluoro-3-methylbenzonitrile
Molecular formula: C8H5ClFN
Molecular weight: 169.58

Names & synonyms

2-chloro-4-fluoro-3-methylbenzonitrile796600-15-2DTXSID00659310RefChem:1062779DTXCID70610059MFCD131935442-chloro-3-methyl-4-fluorobenzonitrile2-chloro-4-fluoro-3-methyl-BenzonitrileBenzonitrile, 2-chloro-4-fluoro-3-methyl-SCHEMBL220882SodiumselenatedecahydrateIOKBJSAKTZEMBR-

Show more names

2-Chlor-4-fluor-3-methylbenzonitril

IOKBJSAKTZEMBR-UHFFFAOYSA-NCL8160AKOS005259165CS-W004249DS-0753SY102453DB-014072F077536

Database identifiers

CAS: 796600-15-2
PubChem CID: 44550971
DTXSID: DTXSID00659310
Nikkaji: J2.882.328B

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 23.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 186

Physicochemical properties

Melting point: 54 · 54-58°C
Boiling point: 260.8 · 260.8±35.0 °C(Predicted)
Density: 1.28 · 1.28±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Solid
color: White
InChI: InChI=1S/C8H5ClFN/c1-5-7(10)3-2-6(4-11)8(5)9/h2-3H,1H3
InChIKey: IOKBJSAKTZEMBR-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=C(F)C(C)=C1Cl
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 280 · P280-P305+P351+P338-P310
HS Code: 2926907090 · 2926907090

Safety & regulation

Safety data

hs_code: 2926907090
Signal word: Danger
Symbol(GHS): GHS05
Hazard statements: H314
Precautionary statements: P280-P305+P351+P338-P310

Chemistry & industry

Applications

Uses2-Chloro-4-fluoro-3-methylbenzonitrile is a reagent used in the synthesis of a novel and potent nonsteroidal androgen receptor modulator (SARM) with partial agonist activity relative to the natural androgen testosterone.