6-tert-Butyl-3-(chloromethyl)-2,4-dimethylphenol

HCID 90131

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Basic information

CAS: 23500-79-0
Standard SMILES: Cc1cc(C(C)(C)C)c(O)c(C)c1CCl
InChIKey: WODZSHMAILHEGD-UHFFFAOYSA-N
Molecular formula: C13H19ClO
Average molar mass: 226.74 g/mol
Monoisotopic mass: 226.11244291

Names & identifiers

Preferred name: 6-tert-Butyl-3-(chloromethyl)-2,4-dimethylphenol
IUPAC: 6-tert-butyl-3-(chloromethyl)-2,4-dimethylphenol
English name: 2-(t-Butyl)-3-chloromethyl-4,6-dimethylphenol
Molecular formula: C13H19ClO
Molecular weight: 226.74

Names & synonyms

6-tert-butyl-3-(chloromethyl)-2,4-dimethylphenolPhenol, 3-(chloromethyl)-6-(1,1-dimethylethyl)-2,4-dimethyl-UNII-UBT89ISP7LUBT89ISP7L3-(Chloromethyl)-6-(1,1-dimethylethyl)-2,4-dimethylphenol2,4-Dimethyl-3-(chloromethyl)-6-tert-butylphenol6-tert-Butyl-3-(chloromethyl)-2,4-xylenolEINECS 245-697-4Phenol, 6-tert-butyl-3-(chloromethyl)-2,4-dimethyl-6-tert-Butyl-3-chloromethyl-2,4-xylenolDTXSID30278276-TERT-BUTYL-3-CHLOROMETHYL-2,4-DIMETHYLPHENOL

Show more names

Butenafine Impurity 87Oxymetazoline Impurity 4Hydroxymethazoline impurity 102-(t-Butyl)-3-chloromethyl-4,6-dimethylphenol2-tert-Butyl-3-chloromethyl-4,6-dimethylphenol3-Chloromethyl-6-(1,1-dimethylethyl)-2,4-dimethylphenol2,4-Dimethyl-3-(chloromethyl)-6-(1,1-dimethylethyl)phenol

4-TERT-BUTYL-3-HYDROXY-2,6-DIMETHYLBENZYL CHLORIDERefChem:199123DTXCID70782723500-79-04-tert butyl-2,6-dimethyl-3-hydroxy benzyl chlorideOxymetazoline Impurity N1SCHEMBL1720100SCHEMBL29824041

Database identifiers

CAS: 23500-79-0
PubChem CID: 90131
DTXSID: DTXSID3027827
UNII: UBT89ISP7L
EC Number: 245-697-4
Nikkaji: J228.981D

Properties

Computed structural properties

XLogP: 4.4
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 209

Experimental & physicochemical properties

Physical DescriptionLiquid

Physicochemical properties

Boiling point: 312.9 · 312.9±37.0 °C(Predicted)
Density: 1.055 · 1.055±0.06 g/cm3(Predicted)
pka: 11.65 · 11.65±0.28(Predicted)
FDA UNII: 89 ISP7L · UBT89ISP7L
EPA Substance Registry System: 3 · Phenol, 3-(chloromethyl)-6-(1,1-dimethylethyl)-2,4-dimethyl- (23500-79-0)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 280 · P280-P305+P351+P338
TSCA: TSCA listed

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P330, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Regulatory Information · 1 item

Phenol, 3-(chloromethyl)-6-(1,1-dimethylethyl)-2,4-dimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Phenol, 3-(chloromethyl)-6-(1,1-dimethylethyl)-2,4-dimethyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Hazard Classes and CategoriesAcute Tox. 4 (100%)