[4-(hydroxymethyl)phenyl]methanol

• ChemBase ID: 107228
• Molecular Formular: C8H10O2
• Molecular Mass: 138.1638
• Monoisotopic Mass: 138.06807956
• SMILES: OCc1ccc(CO)cc1
• Canonical SMILES: OCc1ccc(cc1)CO
• InChI: InChI=1S/C8H10O2/c9-5-7-1-2-8(6-10)4-3-7/h1-4,9-10H,5-6H2
• InChIKey: BWVAOONFBYYRHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(hydroxymethyl)phenyl]methanol
• IUPAC Traditional name: 1,4-benzenedimethanol
• Synonyms: 1,4-Benzenedimethanol; 1,4-Bis(hydroxymethyl)benzene; 1,4-Dimethylolbenzene; 1,4-Xylylene Glycol; 4-(Hydroxymethyl)benzenemethanol; 4-(Hydroxymethyl)benzyl Alcohol; Terephthalyl Alcohol; p-(Hydroxymethyl)benzyl Alcohol; p-Xylylene-α,α'-diol; p-Xylylenediol; α,α'-Dihydroxy-p-xylene; α,α'-p-Xylenediol; NSC 5097; 1,4-Di(hydroxymethyl)benzene; 1,4-Benzenedimethanol; 1,4-DI-(HYDROXYMETHYL) BENZENE; p-Phenylene dicarbinol; p-Xylene-α,α′-diol; p-Xylylene dialcohol; 1,4-Benzenedimethanol; p-Xylene-alpha,alpha'-diol; 对二甲苯-α,α′-二醇; 对苯二甲醇; 1,4-苯二甲醇

Database IDs

• CAS Number: 589-29-7
• EC Number: 209-641-2
• MDL Number: MFCD00004665
• Beilstein Number: 2042077
• PubChem SID: 162094517; 24847533; 24891677
• PubChem CID: 11506

CALCULATED PROPERTIES

• Acid pKa: 14.699594
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.43854627
• LogD (pH = 7.4): 0.43854627
• Log P: 0.43854627
• Molar Refractivity: 39.6898 cm^3
• Polarizability: 15.2356415 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114-118 °C; 114-118 °C(lit.); 117-121°C
• Boiling Point: 138-143 °C/1 mmHg(lit.); 138-143°C/1mm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: R:36/37/38
• Safety Statements: S:20-25-26-37/39
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (HPLC); 98%; 99%
• Grade: purum
• Linear Formula: C6H4(CH2OH)2

DETAILS

MP Biomedicals - 05202987

MP Biomedicals Rare Chemical collection

Sigma Aldrich - B3000

Packaging
1, 10, 50 g in glass bottle