3-chloro-4-methylbenzonitrile

• ChemBase ID: 87901
• Molecular Formular: C8H6ClN
• Molecular Mass: 151.59294
• Monoisotopic Mass: 151.01887688
• SMILES: N#Cc1cc(c(cc1)C)Cl
• Canonical SMILES: N#Cc1ccc(c(c1)Cl)C
• InChI: InChI=1S/C8H6ClN/c1-6-2-3-7(5-10)4-8(6)9/h2-4H,1H3
• InChIKey: INEMHABDFCKBID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-methylbenzonitrile
• IUPAC Traditional name: 3-chloro-4-methylbenzonitrile
• Synonyms: 3-Chloro-4-methylbenzonitrile; 3-Chloro-4-Methylbenzonitrile; 3-Chloro-p-tolunitrile; 2-Chloro-4-cyanotoluene; 3-Chloro-4-methylbenzonitrile 98%; 3-氯对甲苯腈; 3-氯-4-甲基苯甲腈

Database IDs

• CAS Number: 21423-81-4
• EC Number: 244-381-3
• MDL Number: MFCD00001799
• PubChem SID: 24848962; 162074941
• PubChem CID: 88894

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.946808
• LogD (pH = 7.4): 2.946808
• Log P: 2.946808
• Molar Refractivity: 41.6256 cm^3
• Polarizability: 15.785246 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-48 °C(lit.); 46-48°C
• Flash Point: 183.2 °F; 84 °C; 84°C

Safety Information

• Storage Warning: Highly Flammable
• European Hazard Symbols: Flammable (F)
• UN Number: 1325
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 2
• Risk Statements: 11
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H228
• GHS Precautionary statements: P210
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• RID/ADR: UN 1325 4.1/PG 2

Product Information

• Purity: 97%; 98%
• Linear Formula: ClC6H3(CH3)CN

DETAILS

Sigma Aldrich - 149705

Packaging
5, 25 g in glass bottle