1-chloro-4-(chloromethoxy)benzene

• ChemBase ID: 147768
• Molecular Formular: C7H6Cl2O
• Molecular Mass: 177.02794
• Monoisotopic Mass: 175.97957017
• SMILES: c1cc(ccc1OCCl)Cl
• Canonical SMILES: ClCOc1ccc(cc1)Cl
• InChI: InChI=1S/C7H6Cl2O/c8-5-10-7-3-1-6(9)2-4-7/h1-4H,5H2
• InChIKey: PJLGIZXAYTZSIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-(chloromethoxy)benzene
• IUPAC Traditional name: 1-chloro-4-(chloromethoxy)benzene
• Synonyms: α,4-Dichloroanisole; α,4-二氯苯甲醚

Database IDs

• CAS Number: 21151-56-4
• EC Number: 244-246-9
• MDL Number: MFCD00000883
• PubChem SID: 24849789; 162241951
• PubChem CID: 88801

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0333762
• LogD (pH = 7.4): 3.0333762
• Log P: 3.0333762
• Molar Refractivity: 41.9654 cm^3
• Polarizability: 16.580135 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29-30 °C(lit.)
• Boiling Point: 120-124 °C/18 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Refractive Index: n20/D 1.552(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Linear Formula: ClC6H4OCH2Cl

DETAILS

Sigma Aldrich - 159077

Packaging
5 g in glass bottle