2-chloro-6-methylphenol

• ChemBase ID: 52335
• Molecular Formular: C7H7ClO
• Molecular Mass: 142.58288
• Monoisotopic Mass: 142.01854252
• SMILES: c1(c(cccc1C)Cl)O
• Canonical SMILES: Oc1c(C)cccc1Cl
• InChI: InChI=1S/C7H7ClO/c1-5-3-2-4-6(8)7(5)9/h2-4,9H,1H3
• InChIKey: YPNZJHFXFVLXSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-methylphenol
• IUPAC Traditional name: 2-methyl-6-chlorophenol
• Synonyms: 2-Chloro-6-methylphenol; 6-Chloro-o-cresol; 2-Chloro-6-methylphenol; 2-Chloro-6-methylphenol, tech; 2-氯-6-甲基苯酚

Database IDs

• CAS Number: 87-64-9
• EC Number: 201-760-8
• MDL Number: MFCD00020000
• Beilstein Number: 774623
• PubChem SID: 162057098
• PubChem CID: 6898

CALCULATED PROPERTIES

• Acid pKa: 8.344213
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7865293
• LogD (pH = 7.4): 2.7406938
• Log P: 2.7871466
• Molar Refractivity: 37.8849 cm^3
• Polarizability: 14.584947 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 75-76°C/12mm; 75-76°C/12mm; 80-81°C/20mm
• Flash Point: 72°C(161°F)
• Density: 1.19; 1.201
• Refractive Index: 1.5450

Safety Information

• Storage Warning: Irritant; IRRITANT, TOXIC
• RTECS: GO7120100
• European Hazard Symbols: Nature polluting (N); X
• UN Number: UN2669
• Hazard Class: 6.1
• Packing Group: II
• Risk Statements: 20/21/22-37/38-41-50
• Safety Statements: 26-36/37/39-57
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06; GHS09
• GHS Hazard statements: H331-H302-H312-H315-H335-H318-H400-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%