5-chloro-2-methylphenol

• ChemBase ID: 7232
• Molecular Formular: C7H7ClO
• Molecular Mass: 142.58288
• Monoisotopic Mass: 142.01854252
• SMILES: c1(cc(ccc1C)Cl)O
• Canonical SMILES: Clc1ccc(c(c1)O)C
• InChI: InChI=1S/C7H7ClO/c1-5-2-3-6(8)4-7(5)9/h2-4,9H,1H3
• InChIKey: KKFPXGXMSBBNJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-methylphenol
• IUPAC Traditional name: 5-chloro-2-methylphenol
• Synonyms: 5-Chloro-o-cresol; 5-Chloro-2-methylphenol; 5-Chloro-2-methylphenol; 5-氯-2-甲基苯酚

Database IDs

• CAS Number: 5306-98-9
• EC Number: 226-160-3
• MDL Number: MFCD00060672
• Beilstein Number: 1906683
• PubChem SID: 24878487; 160970539
• PubChem CID: 79192

CALCULATED PROPERTIES

• Acid pKa: 9.132839
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.787046
• LogD (pH = 7.4): 2.7792327
• Log P: 2.7871466
• Molar Refractivity: 37.8849 cm^3
• Polarizability: 14.56477 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70-75°C; 72-76 °C(lit.); 73°C
• Boiling Point: 109-112°C/15mm
• Hydrophobicity(logP): 2.934

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: 3437; UN3437
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 20/21/22-37/38-41-50; 22-36/37/38
• Safety Statements: 26-36; 26-36/37/39-57
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06; GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H311-H331-H315-H335-H318-H400; H302-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P361-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3437 6.1/PG 2

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: ClC6H3(CH3)OH

DETAILS

Sigma Aldrich - 540668

Packaging
25 g in glass bottle