4-chloro-2-methylphenol

• ChemBase ID: 70233
• Molecular Formular: C7H7ClO
• Molecular Mass: 142.58288
• Monoisotopic Mass: 142.01854252
• SMILES: c1(c(cc(cc1)Cl)C)O
• Canonical SMILES: Clc1ccc(c(c1)C)O
• InChI: InChI=1S/C7H7ClO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,1H3
• InChIKey: RHPUJHQBPORFGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-methylphenol
• IUPAC Traditional name: 4-chloro-2-methylphenol
• Synonyms: 4-Chloro-o-cresol; 4-Chloro-2-methylphenol; 4-Chloro-2-methylphenol; 4-氯邻甲酚; 4-氯-2-甲基苯酚

Database IDs

• CAS Number: 1570-64-5
• EC Number: 216-381-3
• MDL Number: MFCD00002321
• Beilstein Number: 1906684
• PubChem SID: 24897386; 162035956; 24867835; 24892793; 24861970
• PubChem CID: 14855

CALCULATED PROPERTIES

• Acid pKa: 9.328522
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7870824
• LogD (pH = 7.4): 2.7820857
• Log P: 2.7871466
• Molar Refractivity: 37.8849 cm^3
• Polarizability: 14.559281 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43-46 °C(lit.); 45-48°C
• Boiling Point: 220-225 °C(lit.); 220-225°C
• Flash Point: 172.4 °F; 78 °C; 78°C(172°F)
• Density: 1.20

Safety Information

• Storage Warning: IRRITANT; Toxic/Corrosive
• RTECS: GO7120000
• European Hazard Symbols: Corrosive (C); Nature polluting (N); Toxic (T)
• UN Number: 3437; UN3437
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 23-35-50
• Safety Statements: 1/2-26-36/37/39-45-61; 26-36/37/39-45-61
• TSCA Listed: false; 是
• GHS Pictograms: GHS05; GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H331-H400; H331-H314-H400
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P273-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P2 (EN 143) respirator cartridges, type P3 (EN 143) respirator cartridges; Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3437 6.1/PG 2

Pharmacology Properties

• Gene Information: rat ... Ar(24208)

Product Information

• Purity: 95+%; 97%
• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 1000 mg
• Linear Formula: ClC6H3(CH3)OH

DETAILS

Sigma Aldrich - C55208

Packaging
10 g in glass bottle

Sigma Aldrich - 35833

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH