4-Chloroguaiacol (HCID 28050)

Overview

environmental pollutant; structure in first source

Names & identifiers

Preferred name: 4-Chloroguaiacol
IUPAC: 4-chloro-2-methoxyphenol
English name: 4-Chloro-2-methoxyphenol
Molecular formula: C7H7ClO2
Molecular weight: 158.58

Names & synonyms

4-CHLOROGUAIACOLRefChem:5211114-Chloro-2-methoxyphenol16766-30-6Phenol, 4-chloro-2-methoxy-MFCD000707742-Methoxy-4-chloro-phenolCHEMBL34161344-chloro-2-methoxy-phenol4-Chloro-2-methoxyphenol #SCHEMBL363972orb1693597

Show more names

p-Chloroguaiacol4-chloro-2-methoxy-pheno2-Methoxy-4-chlorophenolPHENOL,4-CHLORO-2-METHOXY4-Chloro-2-methoxyphenol >4-Chloro-2-methoxyphenol,99%4-CHLORO-2-METHOXYPHENOL, TECH.4-Chloropyrocatecholmonomethylether

SCHEMBL1639475SCHEMBL1805452SCHEMBL7959656DTXSID0074974FVZQMMMRFNURSH-UHFFFAOYSA-BDBM50498196MSK169435AKOS005207163

Database identifiers

CAS: 16766-30-6
PubChem CID: 28050
DTXSID: DTXSID0074974
ChEMBL: CHEMBL3416134
EC Number: 627-256-1
Nikkaji: J630.332C

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 29.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 108

Physicochemical properties

Melting point: 16 · 16-17 °C (lit.)
Boiling point: 241 °C · 241 °C (lit.)
Density: 1.304 g/mL · 1.304 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.559(lit.)
Flash point: 230 °F · >230 °F
storage temp.: Inert atmosphere,Room Temperature
solubility: DMSO (Sparingly), Methanol (Slightly)
pka: 9.52 · 9.52±0.18(Predicted)
form: Liquid
Specific Gravity: 1.3 · 1.30
color: Clear pale yellow to light brown
Water Solubility: It is slightly soluble in water.
BRN: 1940516 · 1940516
InChI: 1S/C7H7ClO2/c1-10-7-4-5(8)2-3-6(7)9/h2-4,9H,1H3
InChIKey: FVZQMMMRFNURSH-UHFFFAOYSA-N
SMILES: COc1cc(Cl)ccc1O
CAS DataBase Reference: 16766 · 16766-30-6(CAS DataBase Reference)
EPA Substance Registry System: 4 · Phenol, 4-chloro-2-methoxy- (16766-30-6)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-37/39
WGK Germany: 3 · 3
Hazard Note: Irritant
HS Code: 29095000 · 29095000
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (11.1%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (11.1%)

Safety data

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
hs_code: 29095000
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-37/39
Storage Class: 10 - Combustible liquids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications

Uses4-Chloro-2-methoxyphenol, is used as an intermediate in pharmaceutical research, pharmaceutical chemicals and reagents. It is also used as an application intermediate. it can be used to produce 4-Chloro-2-methoxy-6-nitrophenol.