1-chloro-3,5-dimethoxybenzene

• ChemBase ID: 88922
• Molecular Formular: C8H9ClO2
• Molecular Mass: 172.60886
• Monoisotopic Mass: 172.02910721
• SMILES: Clc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(OC)cc(c1)Cl
• InChI: InChI=1S/C8H9ClO2/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5H,1-2H3
• InChIKey: WQHNWJBSROXROL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3,5-dimethoxybenzene
• IUPAC Traditional name: 1-chloro-3,5-dimethoxybenzene
• Synonyms: 1-Chloro-3,5-dimethoxybenzene; 1-Chloro-3,5-dimethoxybenzene; 5-Chloro-1,3-dimethoxybenzene; 1-氯-3,5-二甲氧基苯

Database IDs

• CAS Number: 7051-16-3
• EC Number: 230-330-2
• MDL Number: MFCD00008382
• Beilstein Number: 2327304
• PubChem SID: 162075818; 24852560
• PubChem CID: 81502

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2619479
• LogD (pH = 7.4): 2.2619479
• Log P: 2.2619479
• Molar Refractivity: 43.7892 cm^3
• Polarizability: 17.254726 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32-36°C; 34-36 °C(lit.)
• Boiling Point: 234°C
• Flash Point: 112 °C; 112°C(233°F); 233.6 °F

Safety Information

• Storage Warning: Irritant
• RTECS: CZ0320000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%; 98%
• Linear Formula: ClC6H3(OCH3)2

DETAILS

MP Biomedicals - 05210708

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 209252

Packaging
5, 25, 100 g in glass bottle