2-(4-chlorophenoxymethyl)oxirane

• ChemBase ID: 151530
• Molecular Formular: C9H9ClO2
• Molecular Mass: 184.61956
• Monoisotopic Mass: 184.02910721
• SMILES: c1cc(ccc1OCC1CO1)Cl
• Canonical SMILES: Clc1ccc(cc1)OCC1OC1
• InChI: InChI=1S/C9H9ClO2/c10-7-1-3-8(4-2-7)11-5-9-6-12-9/h1-4,9H,5-6H2
• InChIKey: KSLSZOOZWRMSAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenoxymethyl)oxirane; 2-[(4-chlorophenoxy)methyl]oxirane
• IUPAC Traditional name: 2-(4-chlorophenoxymethyl)oxirane
• Synonyms: 4-Chlorophenyl 2,3-epoxypropyl ether; 4-Chlorophenyl glycidyl ether; 4-CHLOROPHENYL GLYCIDYL ETHER; 4-氯苯基缩水甘油醚

Database IDs

• CAS Number: 2212/5/7; 2212-05-7
• EC Number: 218-655-8
• MDL Number: MFCD00005134
• PubChem SID: 24892869; 162245683
• PubChem CID: 91515

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.260886
• LogD (pH = 7.4): 2.260886
• Log P: 2.260886
• Molar Refractivity: 46.0707 cm^3
• Polarizability: 18.373713 Å^3
• Polar Surface Area: 21.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 31-33 °C(lit.)
• Flash Point: 107 °C; 224.6 °F
• Refractive Index: n20/D 1.545(lit.)

Safety Information

• RTECS: TX5600000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%; 99%
• Empirical Formula (Hill Notation): C9H9ClO2

DETAILS

Sigma Aldrich - C64800

Packaging
5 g in glass bottle