2-(prop-1-en-1-yl)phenol

• ChemBase ID: 151243
• Molecular Formular: C9H10O
• Molecular Mass: 134.1751
• Monoisotopic Mass: 134.07316494
• SMILES: C/C=C/c1ccccc1O
• Canonical SMILES: C/C=C/c1ccccc1O
• InChI: InChI=1S/C9H10O/c1-2-5-8-6-3-4-7-9(8)10/h2-7,10H,1H3
• InChIKey: WHGXZPQWZJUGEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(prop-1-en-1-yl)phenol; 2-[(1E)-prop-1-en-1-yl]phenol
• IUPAC Traditional name: 2-propenyl-phenol
• Synonyms: 2-Propenylphenol, mixture of cis and trans; 2-[prop-1-enyl]phenol; 2-丙烯基苯酚，顺反异构体混合物

Database IDs

• CAS Number: 6380-21-8
• EC Number: 228-961-3
• MDL Number: MFCD00002248
• PubChem SID: 162245399; 24851660
• PubChem CID: 5463403

CALCULATED PROPERTIES

• Acid pKa: 9.382024
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.792961
• LogD (pH = 7.4): 2.7885413
• Log P: 2.7930176
• Molar Refractivity: 43.3987 cm^3
• Polarizability: 16.319687 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Boiling Point: 230-231 °C(lit.)
• Flash Point: 195.8 °F; 91 °C
• Density: 1.044 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.578(lit.)
• Hydrophobicity(logP): 2.728

Safety Information

• RTECS: SM8575000
• European Hazard Symbols: Irritant (Xi)
• UN Number: 3145
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 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
• RID/ADR: UN 3145 8/PG 3

Product Information

• Purity: 95%; 98%
• Linear Formula: CH3CH=CHC6H4OH

DETAILS

Sigma Aldrich - 194883

Packaging
10 g in glass bottle