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HCID 78840Erstellt: 27. Oktober 2026

3-Chloro-4-methylbenzoic Acid

3-CHLORO-P-TOLUIC ACID · 3-Chloro-P-Toluic · RARECHEM AL BO 1236 · 3-chloro-p-toluicaci · 3-Chloro-4-methylben · 3-CHLORO-4-TOLUIC ACID · 3-CHLORO-4-METHYLBENZOIC ACID · 4- Methyl-3-chlorobenzoic acid

https://huagongshe.com/de/chemical/78840

Molekülstruktur von 3-Chloro-4-methylbenzoic Acid

Identifikatoren & physikalische Daten

CAS No.	5162-82-3
Summenformel	C8H7ClO2
Durchschnittliche Molmasse	170,59 g/mol
Monoisotopische Masse	170,01345714 g/mol
SMILES	Cc1ccc(C(=O)O)cc1Cl
InChIKey	SDKUOEOJAXGCLU-UHFFFAOYSA-N
PubChem CID	78840
EC No.	675-701-3
DTXSID	DTXSID60199565

Chemische & physikalische Eigenschaften

XLogP	3,1
Polarare Oberfläche (TPSA)	37,3
H-Brücken-Donoren	1
H-Brücken-Akzeptoren	2
Frei drehbare Bindungen	1
Schwere Atome	11
Formalladung	0
Komplexität	158
Schmelzpunkt	208 °C
Siedepunkt	105-107 °C(Press: 6.5 Torr)
Dichte	1.310±0.06 g/cm3(Predicted)
Lagerbedingungen	Sealed in dry,Room Temperature
Löslichkeit	DMSO (Sparingly), Methanol (Slightly)
Aggregatzustand	Solid
pKa (Säurekonstante)	4.00±0.10(Predicted)
Farbe	White to Off-White
InChI	InChI=1S/C8H7ClO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,1H3,(H,10,11)
InChIKey	SDKUOEOJAXGCLU-UHFFFAOYSA-N
SMILES	C(O)(=O)C1=CC=C(C)C(Cl)=C1
CAS Datenbank	5162-82-3(CAS DataBase Reference)
NIST chemische Informationen	P-toluic acid, 3-chloro-(5162-82-3)

Sicherheit & Vorschriften

GHS-Einstufung	WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 8 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard Classes and Categories	Skin Irrit. 2 (100%)
Zollcode	2916399090
RTECS-Nr.	XU1650000
R-Sätze (R)	36/37/38-51-41-37/38-22
Gefahrensymbole	Xi,Xn
Sicherheitshinweise (S)	26-37/39-39
Gefahrenklasse	IRRITANT

CAS No.

5162-82-3

Summenformel

C8H7ClO2

Durchschnittliche Molmasse

170,59 g/mol

Monoisotopische Masse

170,01345714 g/mol

SMILES

Cc1ccc(C(=O)O)cc1Cl

InChIKey

SDKUOEOJAXGCLU-UHFFFAOYSA-N

PubChem CID

78840

EC No.

675-701-3

DTXSID

DTXSID60199565

Chemische & physikalische Eigenschaften

XLogP

3,1

Polarare Oberfläche (TPSA)

37,3

H-Brücken-Donoren

H-Brücken-Akzeptoren

Frei drehbare Bindungen

Schwere Atome

Formalladung

Komplexität

158

Schmelzpunkt

208 °C

Siedepunkt

105-107 °C(Press: 6.5 Torr)

Dichte

1.310±0.06 g/cm3(Predicted)

Lagerbedingungen

Sealed in dry,Room Temperature

Löslichkeit

DMSO (Sparingly), Methanol (Slightly)

Aggregatzustand

Solid

pKa (Säurekonstante)

4.00±0.10(Predicted)

Farbe

White to Off-White

InChI

InChI=1S/C8H7ClO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,1H3,(H,10,11)

InChIKey

SDKUOEOJAXGCLU-UHFFFAOYSA-N

SMILES

C(O)(=O)C1=CC=C(C)C(Cl)=C1

CAS Datenbank

5162-82-3(CAS DataBase Reference)

NIST chemische Informationen

P-toluic acid, 3-chloro-(5162-82-3)

Sicherheit & Vorschriften

GHS-Einstufung

WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 8 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard Classes and Categories

Skin Irrit. 2 (100%)

Zollcode

2916399090

RTECS-Nr.

XU1650000

R-Sätze (R)

36/37/38-51-41-37/38-22

Gefahrensymbole

Xi,Xn

Sicherheitshinweise (S)

26-37/39-39

Gefahrenklasse

IRRITANT