5-(hydroxymethyl)benzene-1,3-diol

• ChemBase ID: 75191
• Molecular Formular: C7H8O3
• Molecular Mass: 140.13662
• Monoisotopic Mass: 140.04734412
• SMILES: Oc1cc(cc(c1)O)CO
• Canonical SMILES: OCc1cc(O)cc(c1)O
• InChI: InChI=1S/C7H8O3/c8-4-5-1-6(9)3-7(10)2-5/h1-3,8-10H,4H2
• InChIKey: NGYYFWGABVVEPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(hydroxymethyl)benzene-1,3-diol
• IUPAC Traditional name: benzyl alcohol, 3,5-dihydroxy-
• Synonyms: 3,5-Dihydroxybenzyl alcohol; (3,5-Dihydroxyphenyl)methyl alcohol; 5-(Hydroxymethyl)resorcinol; 5-(Hydroxymethyl)benzene-1,3-diol; 3,5-Dihydroxybenzyl alcohol; 1,3-Dihydroxy-5-(hydroxymethyl)benzene; 5-(Hydroxymethyl)-1,3-benzenediol; 3,5-Dihydroxybenzyl Alcohol; 5-(羟甲基)-1,3-苯二酚; 3,5-二羟基苯甲醇

Database IDs

• CAS Number: 29654-55-5
• EC Number: 249-751-8
• MDL Number: MFCD00016867
• Beilstein Number: 2326351
• PubChem SID: 162040109; 24864659
• PubChem CID: 34661

CALCULATED PROPERTIES

• Acid pKa: 9.105787
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.59865844
• LogD (pH = 7.4): 0.59034544
• Log P: 0.59876543
• Molar Refractivity: 36.8357 cm^3
• Polarizability: 14.016283 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Grey Solid
• Melting Point: 182-184°C; 182-186 °C; 182-186 °C (dec.)(lit.); 182-186°C dec.

Safety Information

• Storage Condition: Refrigerator
• RTECS: DO1400000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (GC); 98%; 99%
• Grade: purum
• Linear Formula: (HO)2C6H3CH2OH

DETAILS

Sigma Aldrich - 396206

Packaging
1, 5, 25 g in glass bottle

Toronto Research Chemicals - D451900

3,5-Dihydroxybenzyl Alcohol is a used as a dendrimer building block.

REFERENCES

• Wolley, K. L. et al.: Ang. Chem., 106, 123 (1994)
• Liu, X. et al.: Nanaotechnology, 19, 245602/1 (1994)