3-chloro-2-methylphenol

• ChemBase ID: 7234
• Molecular Formular: C7H7ClO
• Molecular Mass: 142.58288
• Monoisotopic Mass: 142.01854252
• SMILES: c1cc(c(c(c1)O)C)Cl
• Canonical SMILES: Cc1c(O)cccc1Cl
• InChI: InChI=1S/C7H7ClO/c1-5-6(8)3-2-4-7(5)9/h2-4,9H,1H3
• InChIKey: WADQOGCINABPRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-methylphenol
• IUPAC Traditional name: 1-methyl-2-chlorophenol
• Synonyms: 2-Chloro-6-hydroxytoluene; 3-Chloro-o-cresol; 3-Chloro-2-methylphenol 98%; 3-Chloro-2-methylphenol

Database IDs

• CAS Number: 3260-87-5
• MDL Number: MFCD00079738
• PubChem SID: 160970541
• PubChem CID: 14856

CALCULATED PROPERTIES

• Acid pKa: 9.223835
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.787065
• LogD (pH = 7.4): 2.7807171
• Log P: 2.7871466
• Molar Refractivity: 37.8849 cm^3
• Polarizability: 14.5674925 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91-93°C
• Boiling Point: 225°C

Safety Information

• Storage Warning: IRRITANT, IRRITANT-HARMFUL; Toxic/Harmful/Corrosive/Stench
• TSCA Listed: false

Product Information

• Purity: 98%