4-tert-butyl-5-methoxybenzene-1,2-diol

• ChemBase ID: 105211
• Molecular Formular: C11H16O3
• Molecular Mass: 196.24294
• Monoisotopic Mass: 196.10994437
• SMILES: COc1cc(O)c(O)cc1C(C)(C)C
• Canonical SMILES: COc1cc(O)c(cc1C(C)(C)C)O
• InChI: InChI=1S/C11H16O3/c1-11(2,3)7-5-8(12)9(13)6-10(7)14-4/h5-6,12-13H,1-4H3
• InChIKey: QKPHPJQVAIJIOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-5-methoxybenzene-1,2-diol
• IUPAC Traditional name: 4-tert-butyl-5-methoxybenzene-1,2-diol
• Synonyms: 4-tert-Butyl-5-methoxycatechol; 4-t-Butyl-5-methoxy-1,2-benzenediol; 4-tert-BUTYL-5-METHOXYCATECHOL; 4-叔丁基-5-甲氧基-1,2-苯二醇; 4-叔丁基-5-甲氧基邻苯二酚

Database IDs

• CAS Number: 91352-66-8
• MDL Number: MFCD00132976
• PubChem SID: 24891928; 162092292
• PubChem CID: 354847

CALCULATED PROPERTIES

• Acid pKa: 9.671374
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7534711
• LogD (pH = 7.4): 2.7511961
• Log P: 2.7535002
• Molar Refractivity: 55.1489 cm^3
• Polarizability: 21.343508 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: -20°C
• 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
• Storage Temperature: -20°C

Product Information

• Purity: >98%

DETAILS

MP Biomedicals - 02159079

Purity: >>98%