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

• ChemBase ID: 105210
• Molecular Formular: C11H16O3
• Molecular Mass: 196.24294
• Monoisotopic Mass: 196.10994437
• SMILES: COc1cc(O)c(O)c(c1)C(C)(C)C
• Canonical SMILES: COc1cc(O)c(c(c1)C(C)(C)C)O
• InChI: InChI=1S/C11H16O3/c1-11(2,3)8-5-7(14-4)6-9(12)10(8)13/h5-6,12-13H,1-4H3
• InChIKey: CDUDTAOIPVCWDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-5-methoxybenzene-1,2-diol
• IUPAC Traditional name: 3-tert-butyl-5-methoxybenzene-1,2-diol
• Synonyms: 3-tert-BUTYL-5-METHOXYCATECHOL; 3-t-Butyl-5-methoxy-1,2-benzenediol; 3-t-Butyl-5-methoxycatechol

Database IDs

• CAS Number: 80284-15-7
• MDL Number: MFCD00132959
• PubChem SID: 162092379; 24891824
• PubChem CID: 133433

CALCULATED PROPERTIES

• Acid pKa: 9.603606
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7534661
• LogD (pH = 7.4): 2.7508092
• Log P: 2.7535002
• Molar Refractivity: 55.1489 cm^3
• Polarizability: 21.34414 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: CZ8946000
• 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 - 02159078

(3-t-Butyl-5-methoxy-1,2-benzenediol)
Purity: >98%