4-Chloro-2-isopropylphenol
Basic information
- CAS
54461-05-1- Standard SMILES
CC(C)c1cc(Cl)ccc1O- InChIKey
JBEWAUJIUYSHQH-UHFFFAOYSA-N- Molecular formula
- C9H11ClO
- Average molar mass
- 170.63 g/mol
- Monoisotopic mass
- 170.0498427
Names & identifiers
- Preferred name
- 4-Chloro-2-isopropylphenol
- IUPAC
- 4-chloro-2-propan-2-ylphenol
- English name
- 4-chloro-2-isopropylphenol
- Molecular formula
- C9H11ClO
- Molecular weight
- 170.64
Names & synonyms
4-Chloro-2-isopropylphenol54461-05-1DTXSID60343945RefChem:1070480DTXCID102950214-Chloro-2-isopropyl-phenol4-CHLORO-2-(PROPAN-2-YL)PHENOLPhenol, 4-chloro-2-(1-methylethyl)-MFCD169971374-chloro-2-propan-2-ylphenolSCHEMBL8158634-Chloro-2-isopropylphenol #
Show more names
CHEMBL3274800SCHEMBL108228654-chloro-2-(1-methylethyl)phenolAKOS017518067MB22459CS-0342633InChI=1/C9H11ClO/c1-6(2)8-5-7(10)3-4-9(8)11/h3-6,11H,1-2H
Database identifiers
- CAS
54461-05-1- PubChem CID
- 593397
- DTXSID
DTXSID60343945- ChEMBL
CHEMBL3274800- Nikkaji
- J102.331D
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 125
Physicochemical properties
- Melting point
- 46 °C · 46 °C
- Boiling point
- 157 °C · 157 °C(Press: 50 Torr)
- Density
- 1.08 g/cm3 · 1.080 g/cm3
- pka
- 10.04 · 10.04±0.18(Predicted)
Related reactions
2 records
Compound notes
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