1-chloro-2-methoxybenzene

• ChemBase ID: 88914
• Molecular Formular: C7H7ClO
• Molecular Mass: 142.58288
• Monoisotopic Mass: 142.01854252
• SMILES: O(c1c(cccc1)Cl)C
• Canonical SMILES: COc1ccccc1Cl
• InChI: InChI=1S/C7H7ClO/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3
• InChIKey: QGRPVMLBTFGQDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-methoxybenzene
• IUPAC Traditional name: O-chloroanisole
• Synonyms: 2-Chloroanisole; o-CHLOROANISOLE; 1-chloro-2-methoxybenzene; 2-Chloroanisole; 2-氯苯甲醚

Database IDs

• CAS Number: 766-51-8
• EC Number: 212-167-9
• MDL Number: MFCD00000557
• Beilstein Number: 2042179
• PubChem SID: 162075810; 24849927
• PubChem CID: 13011

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4196193
• LogD (pH = 7.4): 2.4196193
• Log P: 2.4196193
• Molar Refractivity: 37.326 cm^3
• Polarizability: 14.730639 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 194-196°C; 195-196 °C(lit.)
• Flash Point: 168.8 °F; 76 °C; 76°C(168°F)
• Density: 1.123; 1.123 g/mL at 25 °C(lit.)
• Refractive Index: 1.5450; n20/D 1.545(lit.)
• Hydrophobicity(logP): 2.684

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: R:36/37/38
• Safety Statements: S:20-25-26-37/39
• TSCA Listed: 是
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 98%
• Linear Formula: ClC6H4OCH3

DETAILS

MP Biomedicals - 05213166

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 161438

Packaging
50 g in glass bottle