3-(2-hydroxyethyl)phenol

• ChemBase ID: 150659
• Molecular Formular: C8H10O2
• Molecular Mass: 138.1638
• Monoisotopic Mass: 138.06807956
• SMILES: c1cc(cc(c1)O)CCO
• Canonical SMILES: OCCc1cccc(c1)O
• InChI: InChI=1S/C8H10O2/c9-5-4-7-2-1-3-8(10)6-7/h1-3,6,9-10H,4-5H2
• InChIKey: AMQIPHZFLIDOCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydroxyethyl)phenol
• IUPAC Traditional name: 3-(2-hydroxyethyl)phenol
• Synonyms: 3-Hydroxyphenethyl alcohol; 2-(3-Hydroxyphenyl)ethanol; 3-羟基苯乙醇; 2-(3-羟基苯基)乙醇

Database IDs

• CAS Number: 13398-94-2
• EC Number: 236-485-2
• MDL Number: MFCD00002895
• Beilstein Number: 2433753
• PubChem SID: 24851888; 162244820
• PubChem CID: 83404

CALCULATED PROPERTIES

• Acid pKa: 10.057054
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.19098
• LogD (pH = 7.4): 1.1900419
• Log P: 1.1909919
• Molar Refractivity: 39.6098 cm^3
• Polarizability: 15.153349 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 168-173 °C/4 mmHg(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 1.082 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.564(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: 99%
• Linear Formula: HOC6H4CH2CH2OH

DETAILS

Sigma Aldrich - 199028

Packaging
1, 10 g in glass bottle