CAS 2138-22-9 4-Chlorocatechol (HCID 16496)

Overview

4-chlorocatechol is a chlorocatechol that is catechol substituted by a chloro group at position 4. It has a role as a bacterial xenobiotic metabolite. It is a chlorocatechol and a member of monochlorobenzenes.

Names & identifiers

Preferred name: 4-Chlorocatechol
IUPAC: 4-chlorobenzene-1,2-diol
English name: 4-Chlorobenzene-1,2-diol
Molecular formula: C6H5ClO2
Molecular weight: 144.56

Names & synonyms

4-Chlorocatechol4-chlorobenzene-1,2-diol2138-22-94-Chloropyrocatechol4-Chloro-1,2-benzenediol1,2-Benzenediol, 4-chloro-Pyrocatechol, 4-chloro-I01EXU3P3JDTXSID7022176CHEBI:27772RefChem:521976DTXCID902176

Show more names

AIDS-017780Chlorocatechol4-CHLOROCATHECOL4-chloro-pyrocatecho4-MONOCHLOROCATECHOL4-Chlorocatechol 97%4-Chlorocatechol >Glycerol Impurity 76

218-381-94-Chloro catechol4-CHLORO-1,2-DIHYDROXYBENZENE4-Chloro-benzene-1,2-diol4-Chloro-PyrocatecholMFCD00059614UNII-I01EXU3P3JAKOS015889818

Database identifiers

CAS: 2138-22-9
PubChem CID: 16496
DTXSID: DTXSID7022176
ChEBI: CHEBI:27772
UNII: I01EXU3P3J
EC Number: 218-381-9
Nikkaji: J1.798A

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 40.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 97.1

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Melting Point90.5 °C

Physical DescriptionSolid

Physicochemical properties

Melting point: 90 · 90-94 °C (lit.)
Boiling point: 140 °C · 140°C 10,5mm
Density: 1.2558 · 1.2558 (rough estimate)
refractive index: 1.462 · 1.4620 (estimate)
storage temp.: Inert atmosphere,Room Temperature
solubility: Chloroform (Slightly), Methanol (Slightly)
form: powder to crystal
pka: 8.84 · 8.84±0.10(Predicted)
color: White to Light yellow to Light orange
InChI: 1S/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H
InChIKey: WWOBYPKUYODHDG-UHFFFAOYSA-N
SMILES: Oc1ccc(Cl)cc1O
CAS DataBase Reference: 2138 · 2138-22-9(CAS DataBase Reference)
FDA UNII: 1 EXU3P3J · I01EXU3P3J
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 260 · P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363
PPE: 3 · Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
Hazard Codes: C
Risk Statements: 34 · 34
Safety Statements: 26 · 26-36/37/39-45
RIDADR: 1759 · UN 1759 8/PG 2
WGK Germany: 3 · 3
RTECS: 1490000 · UX1490000
HazardClass: 8 · 8
PackingGroup: II
HS Code: 29081990 · 29081990
Storage Class: 8 A · 8A - Combustible corrosive hazardous materials
Hazard Classifications: 1 B · Skin Corr. 1B

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

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

Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Corr. 1B (100%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
wgk: 3
rtecs: UX1490000
ridadr: UN 1759 8/PG 2
hs_code: 29081990
risk_code: 34
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C
safety_code: 26-36/37/39-45
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: II
Hazard statements: H314
Hazard Classifications: Skin Corr. 1B
Precautionary statements: P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363

Chemistry & industry

Applications

Uses4-chlorocatechol was a major degradation product of 4-chloro-2-aminophenol (4C2AP)1. The degradation of 4-chlorocatechol was catalyzed by cphA-I enzyme2.

General Description4-chlorocatechol was a major degradation product of 4-chloro-2-aminophenol (4C2AP). The degradation of 4-chlorocatechol was catalyzed by cphA-I enzyme.