4-phenyl-1,3-dioxane

• ChemBase ID: 147542
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: c1ccc(cc1)C1CCOCO1
• Canonical SMILES: O1CCC(OC1)c1ccccc1
• InChI: InChI=1S/C10H12O2/c1-2-4-9(5-3-1)10-6-7-11-8-12-10/h1-5,10H,6-8H2
• InChIKey: RCJRILMVFLGCJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1,3-dioxane
• IUPAC Traditional name: 1,3-dioxane, 4-phenyl-
• Synonyms: 4-Phenyl-1,3-dioxane; 4-苯基-1,3-二氧杂环己烷; 4-苯基-1,3-二氧己环

Database IDs

• CAS Number: 772-00-9
• EC Number: 212-244-7
• MDL Number: MFCD00006568
• PubChem SID: 24847563; 162241730
• PubChem CID: 92840

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8603499
• LogD (pH = 7.4): 1.8603499
• Log P: 1.8603499
• Molar Refractivity: 46.0447 cm^3
• Polarizability: 18.342245 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 249-251°C; 250-251 °C(lit.)
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.111; 1.111 g/mL at 25 °C(lit.)
• Refractive Index: 1.5300; n20/D 1.53(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, 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

Sigma Aldrich - 123404

Packaging
25 g in glass bottle