bis[4-(dimethylamino)phenyl]methanol

• ChemBase ID: 137100
• Molecular Formular: C17H22N2O
• Molecular Mass: 270.36938
• Monoisotopic Mass: 270.17321333
• SMILES: CN(C)c1ccc(cc1)C(c1ccc(cc1)N(C)C)O
• Canonical SMILES: OC(c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C17H22N2O/c1-18(2)15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19(3)4/h5-12,17,20H,1-4H3
• InChIKey: YLZSIUVOIFJGQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis[4-(dimethylamino)phenyl]methanol
• IUPAC Traditional name: bis[4-(dimethylamino)phenyl]methanol
• Synonyms: BDC-OH; 4,4′-Bis(dimethylamino)benzhydrol; 4,4′-Bis(dimethylamino)diphenyl carbinol; 4,4'-二(N,N-二甲氨基)二苯基甲醇; 4,4′-双(二甲氨基)二苯基甲醇

Database IDs

• CAS Number: 119-58-4
• EC Number: 204-335-5
• MDL Number: MFCD00008313
• Beilstein Number: 2131843
• PubChem SID: 24888467; 162231365
• PubChem CID: 92742

CALCULATED PROPERTIES

• Acid pKa: 13.9407425
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0600922
• LogD (pH = 7.4): 3.2042224
• Log P: 3.206224
• Molar Refractivity: 86.0139 cm^3
• Polarizability: 32.042366 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-102 °C(lit.)

Safety Information

• RTECS: DC7525000
• 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: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Linear Formula: [(CH3)2NC6H4]2CHOH