5-Chloro-2-methylbenzoic acid

HCID 82009CAS 7499-06-1

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Grundinformationen

Standard-SMILES: Cc1ccc(Cl)cc1C(=O)O
InChIKey: CSAPESWNZDOAFU-UHFFFAOYSA-N
Summenformel: C8H7ClO2
Durchschnittliche Molmasse: 170,59 g/mol
Monoisotopische Masse: 170,01345714

Überblick

5-chloro-2-methylbenzoic acid is a member of the class of chlorobenzoic acids that is benzoic acid in which the ring hydrogens at positions 2 and 5 are replaced by methyl and chloro groups, respectively. It is a chlorobenzoic acid, a member of toluenes and a member of monochlorobenzenes.

Namen und Bezeichner

Bevorzugter Name: 5-Chloro-2-methylbenzoic acid
IUPAC: 5-chloro-2-methylbenzoic acid
Englischer Name: 5-Chloro-2-methylbenzoic acid
Summenformel: C8H7ClO2
Molmasse: 170.59

Namen und Synonyme

5-Chloro-2-methylbenzoic acid2-methyl-5-chlorobenzoic acidBenzoic acid, 5-chloro-2-methyl-5-Chloro-2-Methyl-Benzoic Acido-Toluic acid, 5-chloro-CHEBI:166854DTXSID70225945NSC 407520RefChem:102321DTXCID00148436627-760-17499-06-1

Weitere Namen anzeigen

RARECHEM AL BO 04715-Chloro-2-methylbenzoic5-Chloro-2-methylbenzoic Acid >4-(CHLOROMETHYL)BENZOIC ACID 99+%5-Chloro-o-toluic acid, 2-Carboxy-4-chlorotoluene

5-Chloro-o-toluic acidMFCD000458425-chloro-2-methyl benzoic acid3-CHLORO-6-METHYLBENZOIC ACIDAKOS005256571NSC-407520C2509Z1203161815

Datenbank-Bezeichner

CAS: 7499-06-1
PubChem CID: 82009
DTXSID: DTXSID70225945
ChEBI: CHEBI:166854
UNII: 78HDL38URQ
EC Number: 627-760-1
Nikkaji: J1.240.922B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,4
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 158

Physikochemische Eigenschaften

Schmelzpunkt: 168 · 168-173 °C
Siedepunkt: 293.5 · 293.5±20.0 °C(Predicted)
Dichte: 1.31 · 1.310±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: soluble in Methanol
Aggregatzustand: powder to crystal
pka: 3.5 · 3.50±0.25(Predicted)
Farbe: White to Light yellow to Light orange
InChI: InChI=1S/C8H7ClO2/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey: CSAPESWNZDOAFU-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(Cl)=CC=C1C
CAS Datenbank: 7499 · 7499-06-1(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (93%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.