2-Chloro-6-methylbenzoic acid

HCID 88870CAS 21327-86-6

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Grundinformationen

Standard-SMILES: Cc1cccc(Cl)c1C(=O)O
InChIKey: CEFMMQYDPGCYMG-UHFFFAOYSA-N
Summenformel: C8H7ClO2
Durchschnittliche Molmasse: 170,59 g/mol
Monoisotopische Masse: 170,0134572

Namen und Bezeichner

Bevorzugter Name: 2-Chloro-6-methylbenzoic acid
IUPAC: 2-chloro-6-methylbenzoic acid
Englischer Name: 2-Chloro-6-methylbenzoic acid
Summenformel: C8H7ClO2
Molmasse: 170.59

Namen und Synonyme

2-Chloro-6-methylbenzoic acidRefChem:469698674-036-621327-86-66-Chloro-o-toluic acid2-chloro-6-methyl-benzoic acidMFCD00045799Benzoic acid, 2-chloro-6-methyl-o-Toluic acid, 6-chloro-2-Chloro-6-methylbenzoicacid6-chloro-2-methylbenzoic acid2-chloro-6methylbenzoic acid

Weitere Namen anzeigen

RARECHEM AL BO 00246-chloro-o-toluicaci6-chloro-o-toluicacid2-Chloro-6-methylbenzoicaci6-chloro-4-methyl-benzoicaciBenzoicacid,2-chloro-6-methyl2-Chloro-6-methylbenzoic acid-97%2-Chloro-6-methylbenzoic Acid >

2chloro-6-methylbenzoic acidSB35389SY012233C2776EN300-116590Benzoic acid, 6-chloro-4-methyl-A4599AM20060268

Datenbank-Bezeichner

CAS: 21327-86-6
PubChem CID: 88870
DTXSID: DTXSID40175600
EC Number: 674-036-6
Nikkaji: J508.341I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,3
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: 103 · 103-105°C
Siedepunkt: 289.9 · 289.9±20.0 °C(Predicted)
Dichte: 1.31 · 1.310±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: slightly sol. in Methanol
Aggregatzustand: powder to crystal
pka: 2.63 · 2.63±0.31(Predicted)
Farbe: White to Light yellow to Light red
BRN: 2614092 · 2614092
InChI: 1S/C8H7ClO2/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey: CEFMMQYDPGCYMG-UHFFFAOYSA-N
SMILES: Cc1cccc(Cl)c1C(O)=O
CAS Datenbank: 21327 · 21327-86-6(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H302 (81.2%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (18.8%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (81.2%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (18.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (14.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 48 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.