2-[(benzyloxy)methyl]oxirane

• ChemBase ID: 145354
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: c1ccc(cc1)COCC1CO1
• Canonical SMILES: O(Cc1ccccc1)CC1OC1
• InChI: InChI=1S/C10H12O2/c1-2-4-9(5-3-1)6-11-7-10-8-12-10/h1-5,10H,6-8H2
• InChIKey: QNYBOILAKBSWFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(benzyloxy)methyl]oxirane
• IUPAC Traditional name: 2-[(benzyloxy)methyl]oxirane
• Synonyms: Benzyl glycidyl ether; 2-((Benzyloxy)methyl)oxirane; 苄基缩水甘油醚

Database IDs

• CAS Number: 2930-05-4
• EC Number: 220-899-5
• MDL Number: MFCD00068664
• PubChem SID: 162239560; 24870484
• PubChem CID: 94247

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6902891
• LogD (pH = 7.4): 1.6902891
• Log P: 1.6902891
• Molar Refractivity: 46.3698 cm^3
• Polarizability: 18.342747 Å^3
• Polar Surface Area: 21.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 70-73 °C/11 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.077 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5170(lit.)

Safety Information

• RTECS: TX2860000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: 95+%; 99%
• Empirical Formula (Hill Notation): C10H12O2

DETAILS

Sigma Aldrich - 469785

Packaging
5, 25 mL in glass bottle