CAS 84540-50-1 5-Amino-6-Chloro-o-Cresol (HCID 157641)

Substructure search Find similar structures

Basic information

CAS: 84540-50-1
Standard SMILES: Cc1ccc(N)c(Cl)c1O
InChIKey: XYRDGCCCBJITBH-UHFFFAOYSA-N
Molecular formula: C7H8ClNO
Average molar mass: 157.6 g/mol
Monoisotopic mass: 157.02944156

Overview

<p>The Expert Panel for Cosmetic Ingredient Safety concluded that 5-Amino-6-Chloro-o-Cresol is safe for use as a hair dye ingredient in the present practices of use and concentration described in this safety assessment.</p>

Names & identifiers

Preferred name: 5-Amino-6-Chloro-o-Cresol
IUPAC: 3-amino-2-chloro-6-methylphenol
English name: 3-Amino-2-chlor-6-methylphenol
Molecular formula: C7H8ClNO
Molecular weight: 157.6

Names & synonyms

84540-50-15-Amino-6-chloro-o-cresol3-amino-2-chloro-6-methylphenol2-Methyl-5-Amino-6-ChlorophenolPHENOL, 3-AMINO-2-CHLORO-6-METHYL-UNII-8077WHL3XK8077WHL3XKJAROCOL ACCCOLOREX 5A6COCEINECS 283-144-92-CHLORO-3-AMINO-6-METHYLPHENOL2-chloro-6-methyl-3-aminophenol

Show more names

6-chloro-5-amino-o-cresolCAOC5-AMINO-6-CHLORO-2-METHYLPHENOL2-METHYL-5-AMINO-6-CHAdrenaline Impurity 1025-amino-6-Chloro-2-cresol3-Amino-2-Chloro-6-Cresol

6-methyl-3-amino-2-chlorophenolDTXSID80233531RefChem:101972DTXCID101560225-AMINO-6-CHLORO-O-CRESOL [INCI]283-144-93-Amino-2-chlor-6-methylphenol2-Chloro-4-methyl-3-hydroxyaniline

Database identifiers

CAS: 84540-50-1
PubChem CID: 157641
DTXSID: DTXSID80233531

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 46.3 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 120

Experimental & physicochemical properties

Cosmetics · 2 items

Cosmetic ingredients (5-Amino-6-Chloro-o-Cresol) -> CIR (Cosmetic Ingredient Review)

Antimicrobial; Hair dyeing

Physicochemical properties

Melting point: 80 · 80-83°C
Boiling point: 262.7 · 262.7±35.0 °C(Predicted)
Density: 1.331 · 1.331±0.06 g/cm3(Predicted)
vapor pressure: 0.061 · 0.061-2.2Pa at 20-50℃
storage temp.: 2 · 2-8°C
form: powder to crystal
pka: 8.89 · 8.89±0.15(Predicted)
color: White to Orange to Green
Cosmetics Ingredients Functions: ANTIMICROBIALCOLORANTHAIR DYEING
Cosmetic Ingredient Review (CIR): 3 · 3-Amino-2-chlor-6-methylphenol (84540-50-1)
InChI: InChI=1S/C7H8ClNO/c1-4-2-3-5(9)6(8)7(4)10/h2-3,10H,9H2,1H3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 84 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 2 items

Status: Active Update: 05-07-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/21096

Phenol, 3-amino-2-chloro-6-methyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and CategoriesAcute Tox. 4 (97.6%)