4-ethylbenzene-1,3-diol

• ChemBase ID: 107577
• Molecular Formular: C8H10O2
• Molecular Mass: 138.1638
• Monoisotopic Mass: 138.06807956
• SMILES: CCc1ccc(O)cc1O
• Canonical SMILES: CCc1ccc(cc1O)O
• InChI: InChI=1S/C8H10O2/c1-2-6-3-4-7(9)5-8(6)10/h3-5,9-10H,2H2,1H3
• InChIKey: VGMJYYDKPUPTID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethylbenzene-1,3-diol
• IUPAC Traditional name: 1,3-benzenediol, 4-ethyl-
• Synonyms: 2,4-Dihydroxy-1-ethylbenzene; 4-Ethylresorcinol; 4-ETHYLRESORCINOL; 4-乙基-1,3-二羟基苯; 4-乙基间苯二酚

Database IDs

• CAS Number: 2896-60-8
• EC Number: 220-777-1
• MDL Number: MFCD00002283
• Beilstein Number: 1238231
• PubChem SID: 24894583; 162088802
• PubChem CID: 17927

CALCULATED PROPERTIES

• Acid pKa: 9.565364
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.324068
• LogD (pH = 7.4): 2.321164
• Log P: 2.3241053
• Molar Refractivity: 39.662 cm^3
• Polarizability: 15.139732 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95-98 °C(lit.); 95-98°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 是
• 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%
• Linear Formula: C2H5C6H3-1,3-(OH)2

DETAILS

MP Biomedicals - 05204228

MP Biomedicals Rare Chemical collection

Sigma Aldrich - E48200

Packaging
25 g in glass bottle