4-Chloroguaiacol

HCID 28050CAS 16766-30-6

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Grundinformationen

Standard-SMILES: COc1cc(Cl)ccc1O
InChIKey: FVZQMMMRFNURSH-UHFFFAOYSA-N
Summenformel: C7H7ClO2
Durchschnittliche Molmasse: 158,58 g/mol
Monoisotopische Masse: 158,01345714

Überblick

environmental pollutant; structure in first source

Namen und Bezeichner

Bevorzugter Name: 4-Chloroguaiacol
IUPAC: 4-chloro-2-methoxyphenol
Englischer Name: 4-Chloro-2-methoxyphenol
Summenformel: C7H7ClO2
Molmasse: 158.58

Namen und Synonyme

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

Weitere Namen anzeigen

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

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,5
Polarare Oberfläche (TPSA): 29,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 10
Formalladung: 0
Komplexität: 108

Physikochemische Eigenschaften

Schmelzpunkt: 16 · 16-17 °C (lit.)
Siedepunkt: 241 °C · 241 °C (lit.)
Dichte: 1.304 g/mL · 1.304 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.559(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: DMSO (Sparingly), Methanol (Slightly)
pka: 9.52 · 9.52±0.18(Predicted)
Aggregatzustand: Liquid
Wichte: 1.3 · 1.30
Farbe: Clear pale yellow to light brown
Wasserlöslichkeit: 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 Datenbank: 16766 · 16766-30-6(CAS DataBase Reference)
EPA chemische Informationen: 4 · Phenol, 4-chloro-2-methoxy- (16766-30-6)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (11.1%)

Sicherheitsdaten

wgk: 3
hs_code: 29095000
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-37/39
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden4-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.