6-tert-Butyl-4-chloro-m-cresol

HCID 35634CAS 30894-16-7

Substructure search Find similar structures

Basic information

Standard SMILES: Cc1cc(O)c(C(C)(C)C)cc1Cl
InChIKey: PDCFFHOQPXOVDC-UHFFFAOYSA-N
Molecular formula: C11H15ClO
Average molar mass: 198.69 g/mol
Monoisotopic mass: 198.08114278

Names & identifiers

Preferred name: 6-tert-Butyl-4-chloro-m-cresol
IUPAC: 2-tert-butyl-4-chloro-5-methylphenol
English name: 6-tert-Butyl-4-chloro-m-cresol
Molecular formula: C11H15ClO
Molecular weight: 198.69

Names & synonyms

6-tert-Butyl-4-chloro-m-cresol2-tert-Butyl-4-chloro-5-methylphenolCaswell No. 126Methyl chlorothymolPhenol, 4-chloro-2-(1,1-dimethylethyl)-5-methyl-EPA Pesticide Chemical Code 226200UNII-0D2C49X67Em-CRESOL, 6-tert-BUTYL-4-CHLORO-0D2C49X67EDTXSID3041455BUTYL-4-CHLORO-M-CRESOL, 6-TERT-RefChem:199124

Show more names

6-Tert-Butyl-4-Chloro-M-Cresol(WX645010)1-Propanamine,2-methyl-N-(2-methylpropyl)-N-nitro-

DTXCID102145530894-16-72-(tert-Butyl)-4-chloro-5-methylphenolMFCD017317072-tert-butyl-4-chloro-5-methyl-phenol4-Chloro-2-(1,1-dimethylethyl)-5-methylphenolMETHYLCHLOROTHYMOLSCHEMBL225785

Database identifiers

CAS: 30894-16-7
PubChem CID: 35634
DTXSID: DTXSID3041455
ChEMBL: CHEMBL3274801
UNII: 0D2C49X67E
Nikkaji: J28.689C

Properties

Computed structural properties

XLogP: 4.5
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 173

Physicochemical properties

Boiling point: 261.1 · 261.1±35.0 °C(Predicted)
Density: 1.087 · 1.087±0.06 g/cm3(Predicted)
pka: 11.02 · 11.02±0.23(Predicted)
FDA UNII: 0 D2C49X67E · 0D2C49X67E
EPA Substance Registry System: 2 · 2-tert-Butyl-4-chloro-5-methylphenol (30894-16-7)