2-benzyl-1,3-dioxolane

• ChemBase ID: 110824
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: C1COC(Cc2ccccc2)O1
• Canonical SMILES: C1COC(O1)Cc1ccccc1
• InChI: InChI=1S/C10H12O2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5,10H,6-8H2
• InChIKey: SSZACLYPEFCREM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-1,3-dioxolane
• IUPAC Traditional name: 2-benzyl-1,3-dioxolane
• Synonyms: Phenylacetaldehyde ethylene acetal; 2-Benzyl-1,3-dioxolane; PHENYLACETALDEHYDE ETHYLENE GLYCOL ACETAL; 苯乙醛-乙二醇缩醛; 2-苄基-1,3-二氧戊环

Database IDs

• CAS Number: 101-49-5
• EC Number: 202-946-1
• MDL Number: MFCD00003215
• Beilstein Number: 117974
• PubChem SID: 162096994; 24858043
• PubChem CID: 7562

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0163598
• LogD (pH = 7.4): 2.0163598
• Log P: 2.0163598
• Molar Refractivity: 46.3026 cm^3
• Polarizability: 18.267368 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 115-120 °C/12 mmHg(lit.)
• Flash Point: 108 °C; 226.4 °F
• Density: 1.1 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.522(lit.)

Safety Information

• RTECS: JH6768000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• 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

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C10H12O2

DETAILS

MP Biomedicals - 05216475

MP Biomedicals Rare Chemical collection