4-chloro-2-methoxyphenol

• ChemBase ID: 89052
• Molecular Formular: C7H7ClO2
• Molecular Mass: 158.58228
• Monoisotopic Mass: 158.01345714
• SMILES: Oc1c(cc(cc1)Cl)OC
• Canonical SMILES: COc1cc(Cl)ccc1O
• InChI: InChI=1S/C7H7ClO2/c1-10-7-4-5(8)2-3-6(7)9/h2-4,9H,1H3
• InChIKey: FVZQMMMRFNURSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-methoxyphenol
• IUPAC Traditional name: 4-chloroguaiacol
• Synonyms: 4-Chloro-2-methoxyphenol 98%; 4-Chloro-2-methoxyphenol; 4-Chloroguaiacol; 4-氯-2-甲氧基苯酚

Database IDs

• CAS Number: 16766-30-6
• MDL Number: MFCD00070774
• Beilstein Number: 1940516
• PubChem SID: 24864289; 162075938
• PubChem CID: 28050

CALCULATED PROPERTIES

• Acid pKa: 9.429226
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.116003
• LogD (pH = 7.4): 2.11204
• Log P: 2.1160538
• Molar Refractivity: 39.3069 cm^3
• Polarizability: 15.34745 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16-17 °C(lit.); 16-17°C; 16-17°C
• Boiling Point: 241 °C(lit.); 241°C; 241°C
• Flash Point: >110°C; >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.304; 1.304 g/mL at 25 °C(lit.)
• Refractive Index: 1.559; 1.5595; n20/D 1.559(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39; 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280H-P305+P351+P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Grade: technical grade
• Linear Formula: ClC6H3(OCH3)OH

DETAILS

Sigma Aldrich - 389498

Packaging
5 g in glass bottle