2-chloro-4-methoxyphenol

• ChemBase ID: 68629
• Molecular Formular: C7H7ClO2
• Molecular Mass: 158.58228
• Monoisotopic Mass: 158.01345714
• SMILES: c1(c(cc(cc1)OC)Cl)O
• Canonical SMILES: COc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C7H7ClO2/c1-10-5-2-3-7(9)6(8)4-5/h2-4,9H,1H3
• InChIKey: GNVRRKLFFYSLGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-methoxyphenol
• IUPAC Traditional name: 2-chloro-4-methoxyphenol
• Synonyms: 2-Chloro-4-methoxyphenol; 3-Chloro-4-hydroxyanisole; 2-Chloro-4-methoxyphenol; 2-氯-4-甲氧基苯酚

Database IDs

• CAS Number: 18113-03-6
• EC Number: 242-007-3
• MDL Number: MFCD00070773
• Beilstein Number: 1936412
• PubChem SID: 162034359; 24865780
• PubChem CID: 87459

CALCULATED PROPERTIES

• Acid pKa: 8.409121
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1155224
• LogD (pH = 7.4): 2.0757537
• Log P: 2.1160538
• Molar Refractivity: 39.3069 cm^3
• Polarizability: 15.37061 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39-44°C; 41-44 °C(lit.); 41-44°C
• Flash Point: 185 °F; 85 °C; 85°C; 85°C(185°F)
• Density: 1.153; 1.153 g/mL at 25 °C(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 21/22-36/37/38; 36/37/38
• Safety Statements: 26-36/37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280H-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%; 98%
• Linear Formula: ClC6H3(OCH3)OH

DETAILS

Sigma Aldrich - 412007

Packaging
5, 25 g in glass bottle