4-(3-hydroxypropyl)phenol

• ChemBase ID: 150912
• Molecular Formular: C9H12O2
• Molecular Mass: 152.19038
• Monoisotopic Mass: 152.08372962
• SMILES: c1cc(ccc1CCCO)O
• Canonical SMILES: OCCCc1ccc(cc1)O
• InChI: InChI=1S/C9H12O2/c10-7-1-2-8-3-5-9(11)6-4-8/h3-6,10-11H,1-2,7H2
• InChIKey: NJCVPQRHRKYSAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-hydroxypropyl)phenol
• IUPAC Traditional name: 4-(3-hydroxypropyl)phenol
• Synonyms: 3-(4-Hydroxyphenyl)-1-propanol; 3-(4-HYDROXYPHENYL)-1-PROPANOL; 3-(4-羟基苯基)-1-丙醇

Database IDs

• CAS Number: 10210-17-0
• EC Number: 233-511-4
• MDL Number: MFCD00002953
• PubChem SID: 162245072; 24851828
• PubChem CID: 82452

CALCULATED PROPERTIES

• Acid pKa: 10.297264
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6355537
• LogD (pH = 7.4): 1.6350138
• Log P: 1.6355606
• Molar Refractivity: 44.2108 cm^3
• Polarizability: 16.995466 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil
• Melting Point: 51-54 °C(lit.)
• Flash Point: 113 °C; 235.4 °F

Safety Information

• 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: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%; 99%
• Linear Formula: HOC6H4(CH2)3OH

DETAILS

Sigma Aldrich - 197416

Packaging
5 g in glass bottle