4-chloro-3-methylphenol

• ChemBase ID: 92036
• Molecular Formular: C7H7ClO
• Molecular Mass: 142.58288
• Monoisotopic Mass: 142.01854252
• SMILES: Oc1cc(c(cc1)Cl)C
• Canonical SMILES: Oc1ccc(c(c1)C)Cl
• InChI: InChI=1S/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3
• InChIKey: CFKMVGJGLGKFKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-methylphenol
• IUPAC Traditional name: baktol
• Synonyms: Chlorocresol; PCMC; 4-Chloro-m-cresol; 4-Chloro-3-methylphenol; p-CHLORO-m-CRESOL; P-Chlorocresol; 4-Chloro-3-methylphenol; 4-氯间甲酚; 4-氯-3-甲基苯酚

Database IDs

• CAS Number: 59-50-7
• EC Number: 200-431-6
• MDL Number: MFCD00002323
• Beilstein Number: 1237629
• Merck Index: 142133
• PubChem SID: 162078734; 24872036; 24854988; 24892794
• PubChem CID: 1732
• Chemspider ID: 21106018
• Wikipedia Title: P-Chlorocresol

CALCULATED PROPERTIES

• Acid pKa: 9.084607
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7870343
• LogD (pH = 7.4): 2.7783132
• Log P: 2.7871466
• Molar Refractivity: 37.8849 cm^3
• Polarizability: 14.558121 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-65 °C(lit.); 64-68°C; 66°C
• Boiling Point: 234-236°C; 235 °C(lit.); 235°C
• Flash Point: 118 °C; 118°C(244°F); 244.4 °F
• Density: 1.370

Safety Information

• RTECS: GO7100000
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: 3077; UN3437
• German water hazard class: 3
• Hazard Class: 6.1; 9
• Packing Group: 3; II
• Risk Statements: 21/22-41-43-50; R:21/22-41-43-50
• Safety Statements: 26-36/37/39-61; S:26-61-36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H317-H318-H400; H318-H400-H302-H312-H317
• GHS Precautionary statements: P261-P280-P305+P351+P338-P302+P352-P321-P501A; P273-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Pharmacology Properties

• Target: Others

Product Information

• Purity: ≥98.0% (HPLC); 99%
• Grade: analytical standard
• Salt Data: Free Base
• Packaging: ampule of 5000 mg
• Linear Formula: ClC6H3(CH3)OH

DETAILS

MP Biomedicals - 05202828

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C55402

Packaging
1 kg in poly bottle
100, 500 g in poly bottle
5 g in glass bottle

Sigma Aldrich - 24940

Packaging
1 kg in poly bottle