1-chloro-4-methoxybenzene

• ChemBase ID: 88907
• Molecular Formular: C7H7ClO
• Molecular Mass: 142.58288
• Monoisotopic Mass: 142.01854252
• SMILES: O(c1ccc(cc1)Cl)C
• Canonical SMILES: COc1ccc(cc1)Cl
• InChI: InChI=1S/C7H7ClO/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3
• InChIKey: YRGAYAGBVIXNAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-methoxybenzene
• IUPAC Traditional name: 4-chloroanisole
• Synonyms: 4-Methoxychlorobenzene; 4-Chloroanisole; 4-Chloroanisole; 1-Chloro-4-methoxybenzene; 4-氯苯甲醚

Database IDs

• CAS Number: 623-12-1
• EC Number: 210-772-2
• MDL Number: MFCD00000616
• Beilstein Number: 1858901
• PubChem SID: 24854037; 24849788; 162075804
• PubChem CID: 12167

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: 14.704364 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -18 °C(lit.); -18°C
• Boiling Point: 198-200°C; 198-202 °C(lit.)
• Flash Point: 165.2 °F; 74 °C; 78°C(172°F)
• Density: 1.164 g/mL at 25 °C(lit.); 1.170
• Refractive Index: 1.5350; n20/D 1.535; n20/D 1.535(lit.)

Safety Information

• German water hazard class: 3
• 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: ≥98.0% (GC); 95+%; 99%
• Grade: purum
• Linear Formula: ClC6H4OCH3

DETAILS

Sigma Aldrich - 159069

Packaging
25, 100 g in glass bottle