2,3-Dichlorbenzoesure

2,3-Dichlorobenzoic acid

HCID 5765CAS 35915-19-6

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Grundinformationen

Standard-SMILES: O=C(O)c1cccc(Cl)c1Cl
InChIKey: QAOJBHRZQQDFHA-UHFFFAOYSA-N
Summenformel: C7H4Cl2O2
Durchschnittliche Molmasse: 191,01 g/mol
Monoisotopische Masse: 189,95883473

Überblick

2,3-dichlorobenzoic acid is a chlorobenzoic acid that is benzoic acid in which the ring hydrogens at positions 2 and 3 are substituted by chloro groups. It has a role as an impurity and a bacterial xenobiotic metabolite. It is a chlorobenzoic acid and a dichlorobenzene. It is functionally related to a benzoic acid. It is a conjugate acid of a 2,3-dichlorobenzoate.

Namen und Bezeichner

Bevorzugter Name: 2,3-Dichlorobenzoic acid
IUPAC: 2,3-dichlorobenzoic acid
Lokaler Name: 2,3-Dichlorbenzoesure
Englischer Name: 2,3-Dichlorobenzoic acid
Summenformel: C7H4Cl2O2
Molmasse: 191.01

Namen und Synonyme

2,3-DICHLOROBENZOIC ACID50-45-3Benzoic acid, 2,3-dichloro-CGP39QV5WFDTXSID5024976BRN 1946217DICHLOROBENZOIC ACID2,3-dichloro-benzoic acidEINECS 200-039-5DTXCID704976AI3-33364CHEBI:166845

Weitere Namen anzeigen

2,3-Dichlorobenzoic2,3-Dichlorbenzoesure2,3-dichloro-benzoicaci2,3-DICHLOROBENZOIC ACID pure2,3-DichlorobeTIMTEC-BB SBB003641RARECHEM AL BO 03232,3-dichlorobenzoate3-Dichlorobenzoic acid2,3-Dichorobenzoic acid

EC 200-039-5DICHLOROBENZOIC ACID, 2,3-LAMOTRIGINE IMPURITY E [EP IMPURITY]LAMOTRIGINE IMPURITY E (EP IMPURITY)RefChem:442055200-039-5Benzoic acid, 2,4(or 2,5)-dichloro-EINECS 252-788-2

Datenbank-Bezeichner

CAS: 35915-19-6、50-45-3
PubChem CID: 5765
DTXSID: DTXSID5024976
ChEMBL: CHEMBL1353833
ChEBI: CHEBI:166845
UNII: CGP39QV5WF
EC Number: 200-039-5
Nikkaji: J129.374E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,7
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 161

Physikochemische Eigenschaften

Schmelzpunkt: 168 · 168-170 °C (lit.)
Siedepunkt: 273.68 °C · 273.68°C (rough estimate)
Dichte: 1.441 · 1.4410 (rough estimate)
Brechungsindex: 1.459 · 1.4590 (estimate)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
pka: 2.53 · 2.53±0.25(Predicted)
Aggregatzustand: solid
Farbe: White to Off-White
Wasserlöslichkeit: slightly soluble
BRN: 1946217 · 1946217
InChI: InChI=1S/C7H4Cl2O2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,(H,10,11)
InChIKey: QAOJBHRZQQDFHA-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=CC(Cl)=C1Cl
CAS Datenbank: 50 · 50-45-3(CAS DataBase Reference)
EPA chemische Informationen: 2 · 2,3-Dichlorobenzoic acid (50-45-3)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (42.4%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, 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 85 reports by companies from 14 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 3 Einträge

Chemical: Benzoic acid, 2,3-dichloro-

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Status: Active Update: 17-04-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/11938

Hazard Classes and CategoriesAcute Tox. 4 (42.4%)

Sicherheitsdaten

wgk: 2
tsca: TSCA listed
hs_code: 29163990
RTECS-Nr.: DG6475000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39-36-24/25
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing Information · 2 Einträge

Benzoic acid, 2,3-dichloro-: ACTIVE

Benzoic acid, 2,4(or 2,5)-dichloro-: INACTIVE

Anwendungen

Verwenden2,3-Dichlorobenzoic acid is the key intermediate for antiepileptic drug Lamotrigine (L173250) and other pharmaceuticals for the treatment of central nervous system (CNS) disorders and disease.