1,3-dichloro-5-methoxybenzene

• ChemBase ID: 89262
• Molecular Formular: C7H6Cl2O
• Molecular Mass: 177.02794
• Monoisotopic Mass: 175.97957017
• SMILES: O(c1cc(cc(c1)Cl)Cl)C
• Canonical SMILES: COc1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C7H6Cl2O/c1-10-7-3-5(8)2-6(9)4-7/h2-4H,1H3
• InChIKey: SSNXYMVLSOMJLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dichloro-5-methoxybenzene
• IUPAC Traditional name: 3,5-dichloroanisole
• Synonyms: 1,3-Dichloro-5-methoxybenzene; 3,5-Dichloroanisole; 3,5-Dichloroanisole; 1,3-二氯-5-甲氧基苯; 3,5-二氯苯甲醚

Database IDs

• CAS Number: 33719-74-3
• EC Number: 251-655-6
• MDL Number: MFCD00000589
• Beilstein Number: 1936395
• PubChem SID: 24862603; 24849673; 162076144
• PubChem CID: 36588

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.023664
• LogD (pH = 7.4): 3.023664
• Log P: 3.023664
• Molar Refractivity: 42.1308 cm^3
• Polarizability: 16.633297 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39°C; 39-41 °C (dec.)(lit.); 39-42°C
• Boiling Point: 97°C/8mm
• Flash Point: 106 °C; 106°C; 106°C(222°F); 222.8 °F

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Grade: PESTANAL®, analytical standard
• Linear Formula: Cl2C6H3OCH3

DETAILS

Sigma Aldrich - 157341

Packaging
25 g in glass bottle

Sigma Aldrich - 36604

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