2-chloro-6-methylbenzonitrile

• ChemBase ID: 108908
• Molecular Formular: C8H6ClN
• Molecular Mass: 151.59294
• Monoisotopic Mass: 151.01887688
• SMILES: Cc1c(C#N)c(Cl)ccc1
• Canonical SMILES: N#Cc1c(C)cccc1Cl
• InChI: InChI=1S/C8H6ClN/c1-6-3-2-4-8(9)7(6)5-10/h2-4H,1H3
• InChIKey: WQWQHJNUHQEGTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-methylbenzonitrile
• IUPAC Traditional name: 2-chloro-6-methylbenzonitrile
• Synonyms: 2-CHLORO-6-METHYLBENZONITRILE; 6-Chloro-o-tolunitrile; 2-Chloro-6-methylbenzonitrile; 2-Chloro-6-mehtylbenzonitrile; 2-氯-6-甲基苄腈; 2-氯-6-甲基苯甲腈

Database IDs

• CAS Number: 6575-09-3
• EC Number: 229-499-5
• MDL Number: MFCD00001782
• Beilstein Number: 2246414
• PubChem SID: 162094939; 24847645
• PubChem CID: 23053

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: 15.804141 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79-81 °C(lit.); 79-83°C
• Boiling Point: 143 °C/38 mmHg(lit.); 143°C/38mm

Safety Information

• European Hazard Symbols: X; Irritant (Xi)
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38; R:36/37/38
• Safety Statements: 26-36/37; S:20-25-26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H311-H302-H332-H315-H319
• GHS Precautionary statements: P280H-P305+P351+P338-P309-P310
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

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

DETAILS

MP Biomedicals - 05209194

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 125083

Packaging
5 g in glass bottle