bis(3,5-dihydroxy-4-methylbenzoic acid) hydrate

• ChemBase ID: 145046
• Molecular Formular: C16H18O9
• Molecular Mass: 354.30872
• Monoisotopic Mass: 354.09508216
• SMILES: Cc1c(cc(cc1O)C(=O)O)O.Cc1c(cc(cc1O)C(=O)O)O.O
• Canonical SMILES: OC(=O)c1cc(O)c(c(c1)O)C.OC(=O)c1cc(O)c(c(c1)O)C.O
• InChI: InChI=1S/2C8H8O4.H2O/c2*1-4-6(9)2-5(8(11)12)3-7(4)10;/h2*2-3,9-10H,1H3,(H,11,12);1H2
• InChIKey: IXNJGQHDWCJSSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(3,5-dihydroxy-4-methylbenzoic acid) hydrate
• IUPAC Traditional name: bis(3,5-dihydroxy-4-methylbenzoic acid) hydrate
• Synonyms: 3,5-Dihydroxy-4-methylbenzoic acid hemihydrate; 3,5-二羟基-4-甲基苯甲酸 半水合物

Database IDs

• CAS Number: 199926-34-6
• PubChem SID: 24859132; 162239256
• PubChem CID: 69024896

CALCULATED PROPERTIES

• Acid pKa: 3.8577254
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.109373644
• LogD (pH = 7.4): -1.7000514
• Log P: 1.5371195
• Molar Refractivity: 42.3172 cm^3
• Polarizability: 15.713436 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 268-270 °C(lit.)

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: 97%
• Linear Formula: CH3C6H2(OH)2CO2H · 1/2H2O

DETAILS

Sigma Aldrich - 318485

Packaging
5 g in glass bottle