4-Chlor-3-methylphenol

Chlorocresol · PCMC · CMK · 4-CMC · PARA CHLORO META CRESOL · 4-CHLORO-3-CRESOL · P-CHLORO-M-CRESOL · Parmetol

Identifikatoren & physikalische Daten

CAS No.	1321-10-4
Summenformel	C7H7ClO
Durchschnittliche Molmasse	142,58 g/mol
Monoisotopische Masse	142,01854252 g/mol
SMILES	Cc1cc(O)ccc1Cl
InChIKey	CFKMVGJGLGKFKI-UHFFFAOYSA-N
PubChem CID	1732
ChEMBL	CHEMBL1230222
ChEBI	CHEBI:34395
EC No.	200-431-6
DTXSID	DTXSID4021717
Lokaler Name	4-Chlor-3-methylphenol

Chemische & physikalische Eigenschaften

XLogP	3,1
Polarare Oberfläche (TPSA)	20,2
H-Brücken-Donoren	1
H-Brücken-Akzeptoren	1
Frei drehbare Bindungen	0
Schwere Atome	9
Formalladung	0
Komplexität	94,9
Stoffklassen	Other Uses -> Biocides/DisinfectantsSemi-Volatile Organic Compound (SVOC)
Kosmetika	Cosmetic ingredients (p-Chloro-m-Cresol) -> CIR (Cosmetic Ingredient Review)Preservative
pH	pH = 5.6 in saturated aqueous solution6.5 (1g/l, H2O, 20℃)
SpringerMaterials Properties	13C nuclear magnetic resonance spectrum
Pestizide	Agrochemicals -> Pesticide active substancesActive substance -> EU Pesticides database: Not approved
LogP (Verteilungskoeffizient)	log Kow = 3.10
Geruch	Said to be odorless when very pure, but usually a phenolic odor persists
Dichte	0.9 at 77 °F (NTP, 1992) - Less dense than waterwill float1.37 g/cu cmBulk density: 49.93 lbs/cu ft (800 g/kg/cu m)1.4 g/cm³1.37 @25 °C1.370
Color/Form	Dimorphous crystals ... aqueous solutions turn yellow on exposure to light and airCrystals from petroleum etherWhite or slightly pink crystals
Löslichkeit	less than 1 mg/mL at 68 °F (NTP, 1992)Soluble in alkalies, organic solvents, fats, and oilsOne gram dissolves in 260 mL water at 20 °CIn water, 3,830 mg/L at 25 °CSolubility in water, g/100ml at 20 °C: 0.38methanol: soluble1g/10 mL, clear, colorless4 g/L (20 ºC)
Flammpunkt	230 °F (NTP, 1992)118 °C
Animal Drugs	Pharmaceuticals -> UK Veterinary Medicines Directorate List
Schmelzpunkt	63-65 °C (lit.)
Siedepunkt	235 °C (lit.)
Dampfdruck	<0.1 hPa (20 °C)
Brechungsindex	1.5449 (estimate)
Lagerbedingungen	Store below +30°C.
pKa (Säurekonstante)	pKa 9.55(t = 25) (Uncertain)
Aggregatzustand	Tablets
Farbe	White
Merck	14,2133
BRN	1237629
Henry-Konstante	2.5(x 10-6 atmm3/mol)at 20 °C (calculated, Mabey et al., 1982)
Stabilität	Stable. Incompatible with brass, oxidizing agents, copper, copper alloys.
Kosmetik-Inhaltsstoffe Funktionen	ANTIMICROBIALPRESERVATIVE
InChI	1S/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3
InChIKey	CFKMVGJGLGKFKI-UHFFFAOYSA-N
SMILES	Cc1cc(O)ccc1Cl
LogP (Verteilungskoeffizient)	3.100
CAS Datenbank	59-50-7(CAS DataBase Reference)
NIST chemische Informationen	Phenol, 4-chloro-3-methyl-(59-50-7)
EPA chemische Informationen	p-Chloro-m-cresol (59-50-7)

Sicherheit & Vorschriften

Reaktive Gruppe
GHS-Einstufung	DangerH302: Harmful if swallowed [Warning Acute toxicity, oral]P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P333+P317, P362+P364, P363, P391, P403+P233, P405, and P501 (click each P-code to see the statement)H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Regulatorische Informationen	Chemical: Phenol, 4-chloro-3-methyl-Hazard Traits - Environmental tox2004/129/ECStatus: Active Update: 29-09-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/10359Chlorocresol: Does not have an individual approval but may be used under an appropriate group standardThe New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)
Weitere Sicherheitsinformationen	IMAP assessments - Chlorocresol and its sodium salt: Human health tier II assessment
DOT-Kennzeichnung	Poison
Brandgefahren	Excerpt from ERG Guide 152 [Substances - Toxic (Combustible)]:Combustible. Gives off irritating or toxic fumes (or gases) in a fire.
Gesundheitsgefahren	Excerpt from ERG Guide 152 [Substances - Toxic (Combustible)]:
Gefahrenübersicht	Animal evidence: corrosive to eyes and a possible skin sensitizer[CHEMINFO] Can cause redness to the skin and severe burns to the eyesCan reach dangerous air concentrations if heated above room temperature[ICSC] Injury to the liver and other organs is observed in high-dose animal studiesMethemoglobinemia has been reported in human poisoning cases[HSDB] Chlorocresol causes contact urticaria (both immune and non-immune)[Kanerva, p. 219] Danger of skin sensitization[MAK]

Anwendungen & Verwendung

Verwenden

4-Chloro-3-methylphenol has been used in paint formulations.