4-[(dimethylamino)methyl]phenol

• ChemBase ID: 111912
• Molecular Formular: C9H13NO
• Molecular Mass: 151.20562
• Monoisotopic Mass: 151.09971404
• SMILES: CN(C)Cc1ccc(O)cc1
• Canonical SMILES: CN(Cc1ccc(cc1)O)C
• InChI: InChI=1S/C9H13NO/c1-10(2)7-8-3-5-9(11)6-4-8/h3-6,11H,7H2,1-2H3
• InChIKey: NFVPEIKDMMISQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(dimethylamino)methyl]phenol
• IUPAC Traditional name: 4-[(dimethylamino)methyl]phenol
• Synonyms: O/P-DIMETHYLAMINOMETHYL PHENOL; (Dimethylaminomethyl)phenol; (二甲胺甲基)苯酚

Database IDs

• CAS Number: 103-87-7; 25338-55-0
• EC Number: 246-866-5
• MDL Number: MFCD00053408
• PubChem SID: 24893299; 162097432
• PubChem CID: 32895

CALCULATED PROPERTIES

• Acid pKa: 9.588801
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.501714
• LogD (pH = 7.4): 0.15498433
• Log P: 1.2579323
• Molar Refractivity: 46.5816 cm^3
• Polarizability: 17.99256 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 1760
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 20/21/22-34
• Safety Statements: 23-26-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H314-H332
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1760 8/PG 2

Product Information

• Impurities: ~15% phenol; ~20% bis(dimethylaminomethyl)phenol

DETAILS

MP Biomedicals - 05221693

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D0791

Other Notes
约 50% 为邻异构体和对异构体混合物
包装
10, 100 mL in glass bottle