[3-(dimethylamino)phenyl]methanol

• ChemBase ID: 80482
• Molecular Formular: C9H13NO
• Molecular Mass: 151.20562
• Monoisotopic Mass: 151.09971404
• SMILES: OCc1cc(ccc1)N(C)C
• Canonical SMILES: OCc1cccc(c1)N(C)C
• InChI: InChI=1S/C9H13NO/c1-10(2)9-5-3-4-8(6-9)7-11/h3-6,11H,7H2,1-2H3
• InChIKey: YTUXZVSDDHCTBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(dimethylamino)phenyl]methanol
• IUPAC Traditional name: [3-(dimethylamino)phenyl]methanol
• Synonyms: 3-(Dimethylamino)benzyl alcohol 97%; 3-(Dimethylamino)benzyl alcohol; [3-(dimethylamino)phenyl]methanol; 3-(二甲基氨基)苄醇

Database IDs

• CAS Number: 23501-93-1
• EC Number: 245-700-9
• MDL Number: MFCD00017342
• PubChem SID: 162067602; 24878960
• PubChem CID: 90133

CALCULATED PROPERTIES

• Acid pKa: 15.10451
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.256366
• LogD (pH = 7.4): 1.3131654
• Log P: 1.3139399
• Molar Refractivity: 47.3025 cm^3
• Polarizability: 17.609703 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 112-114°C/2mm; 282-283 °C(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 1.056 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.577(lit.)
• Hydrophobicity(logP): 1.269

Safety Information

• Storage Warning: Irritant
• 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: 95%; 97%
• Linear Formula: (CH3)2NC6H4CH2OH

DETAILS

Sigma Aldrich - 549061

Packaging
1, 5 g in glass bottle