4-hydroxybenzoic acid; 4-methylphenol; formaldehyde

• ChemBase ID: 137040
• Molecular Formular: C15H16O5
• Molecular Mass: 276.28454
• Monoisotopic Mass: 276.09977361
• SMILES: Cc1ccc(cc1)O.C=O.c1cc(ccc1C(=O)O)O
• Canonical SMILES: Cc1ccc(cc1)O.Oc1ccc(cc1)C(=O)O.O=C
• InChI: InChI=1S/C7H6O3.C7H8O.CH2O/c8-6-3-1-5(2-4-6)7(9)10;1-6-2-4-7(8)5-3-6;1-2/h1-4,8H,(H,9,10);2-5,8H,1H3;1H2
• InChIKey: YHANDPUTIXHXHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxybenzoic acid; 4-methylphenol; formaldehyde
• IUPAC Traditional name: P-cresol; P-hydroxybenzoic acid; formaldehyde
• Synonyms: Poly[2,6-bis(hydroxymethyl)-4-methylphenol-co-4-hydroxybenzoic acid]; 聚[2,6-双(羟甲基)-4-甲酚-co-4-羟基苯甲酸]

Database IDs

• CAS Number: 31605-48-8
• MDL Number: MFCD00197890
• PubChem SID: 162231305; 24864054
• PubChem CID: 6453663

CALCULATED PROPERTIES

• Acid pKa: 4.379964
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.17713934
• LogD (pH = 7.4): -1.5782366
• Log P: 1.3272634
• Molar Refractivity: 35.2951 cm^3
• Polarizability: 13.296186 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 °C (dec.)(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: dust mask type N95 (US), Eyeshields, Gloves