4-tert-butyl-2-chlorophenol

• ChemBase ID: 180209
• Molecular Formular: C10H13ClO
• Molecular Mass: 184.66262
• Monoisotopic Mass: 184.06549272
• SMILES: c1(cc(c(cc1)O)Cl)C(C)(C)C
• Canonical SMILES: Oc1ccc(cc1Cl)C(C)(C)C
• InChI: InChI=1S/C10H13ClO/c1-10(2,3)7-4-5-9(12)8(11)6-7/h4-6,12H,1-3H3
• InChIKey: PRLINSMUYJWPBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-2-chlorophenol
• IUPAC Traditional name: 4-(tert-butyl)-2-chlorophenol
• Synonyms: 4-tert-Butyl-2-chlorophenol; 2-chloro-4-tert-Butylphenol; 4-叔丁基-2-氯苯酚

Database IDs

• CAS Number: 98-28-2
• EC Number: 202-652-3
• MDL Number: MFCD00019992
• PubChem SID: 164236119
• PubChem CID: 7380

CALCULATED PROPERTIES

• Acid pKa: 8.213422
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8179476
• LogD (pH = 7.4): 3.7571404
• Log P: 3.8187814
• Molar Refractivity: 51.5096 cm^3
• Polarizability: 20.098341 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: tech. 90%