2-benzyloxirane

• ChemBase ID: 146467
• Molecular Formular: C9H10O
• Molecular Mass: 134.1751
• Monoisotopic Mass: 134.07316494
• SMILES: c1ccc(cc1)CC1CO1
• Canonical SMILES: O1CC1Cc1ccccc1
• InChI: InChI=1S/C9H10O/c1-2-4-8(5-3-1)6-9-7-10-9/h1-5,9H,6-7H2
• InChIKey: JFDMLXYWGLECEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyloxirane
• IUPAC Traditional name: 2-benzyloxirane
• Synonyms: (Phenylmethyl)oxirane; (2,3-Epoxypropyl)benzene; 2-benzyloxirane; (苯基甲基)环氧乙烷; (2,3-环氧丙基)苯

Database IDs

• CAS Number: 4436-24-2
• MDL Number: MFCD00074964
• PubChem SID: 162240663; 24860022
• PubChem CID: 94826

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0259259
• LogD (pH = 7.4): 2.0259259
• Log P: 2.0259259
• Molar Refractivity: 40.0813 cm^3
• Polarizability: 15.746965 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 98-100 °C/17 mmHg(lit.)
• Flash Point: 179.6 °F; 82 °C
• Density: 1.02 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.523(lit.)
• Hydrophobicity(logP): 1.815

Safety Information

• RTECS: DA0178000
• 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: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C9H10O

DETAILS

Sigma Aldrich - 332070

Packaging
5 g in glass bottle