3,5-Dichlorobenzoic acid (HCID 5811)

Überblick

3,5-dichlorobenzoic acid is a chlorobenzoic acid that is benzoic acid in which the ring hydrogens at positions 3 and 5 are substituted by chloro groups. It has a role as a herbicide and a metabolite. It is a chlorobenzoic acid and a dichlorobenzene. It is functionally related to a benzoic acid. It is a conjugate acid of a 3,5-dichlorobenzoate.

Namen und Bezeichner

Bevorzugter Name: 3,5-Dichlorobenzoic acid
IUPAC: 3,5-dichlorobenzoic acid
Lokaler Name: 3,5-Dichlorbenzoesaeure
Englischer Name: 3,5-Dichlorobenzoic acid
Summenformel: C7H4Cl2O2
Molmasse: 191.01

Namen und Synonyme

3,5-DICHLOROBENZOIC ACID51-36-5Benzoic acid, 3,5-dichloro-DTXSID40249817BAA7R70GNDTXCID004981CHEBI:166846RefChem:486756200-092-43,5-Dichloro-benzoic acidMFCD000024943,5-DichlorobenzoicAcid

Weitere Namen anzeigen

3,5-dichlorobenzoicBIS(TRICHORO METHYL)CARBONATE3.5-DichlorobeBUTTPARK 45\07-34RARECHEM AL BO 00403,5-DICHLOROBENZIC ACID3,5-dichloro-benzoicaci3,5-Dichlorbenzoesaeure

UNII-7BAA7R70GNEINECS 200-092-4BRN 2044776CCRIS 8611AI3-275553 5-dichlorobenzoic acidCHEMBL118280SCHEMBL23699

Datenbank-Bezeichner

CAS: 51-36-5
PubChem CID: 5811
DTXSID: DTXSID4024981
ChEMBL: CHEMBL118280
ChEBI: CHEBI:166846
UNII: 7BAA7R70GN
EC Number: 200-092-4
Nikkaji: J55.463D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,8
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 151

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesFusion temperature

PesticidesEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

Physikochemische Eigenschaften

Schmelzpunkt: 184 · 184-187 °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
pka: 3.46 · 3.46±0.10(Predicted)
Aggregatzustand: powder to crystal
Farbe: White to Almost white
Wasserlöslichkeit: 147.1 mg/L · 147.1mg/L(temperature not stated)
BRN: 2044776 · 2044776
InChI: InChI=1S/C7H4Cl2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H,10,11)
InChIKey: CXKCZFDUOYMOOP-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(Cl)=CC(Cl)=C1
CAS Datenbank: 51 · 51-36-5(CAS DataBase Reference)
NIST chemische Informationen: 3 · 3,5-Dichlorobenzoic acid(51-36-5)
EPA chemische Informationen: 3 · 3,5-Dichlorobenzoic acid (51-36-5)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 5.2% (3 of 58) of reports.

Warning

H315 (94.8%): 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 58 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 2 Einträge

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

Status: Active Update: 20-09-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/29956

Hazard Classes and CategoriesSkin Irrit. 2 (94.8%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29163990
RTECS-Nr.: DG7350000
risk_code: 36/37/38
Toxizität: mouse,LD50,intraperitoneal,237mg/kg (237mg/kg),BEHAVIORAL: REGIDITYBEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY),Journal of Medicinal Chemistry. Vol. 11, Pg. 1020, 1968.
hazard_code: Xi
safety_code: 26-37/39
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Verwendung und Herstellung

Use ClassificationEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

General Manufacturing InformationBenzoic acid, 3,5-dichloro-: ACTIVE

Anwendungen

Verwenden3,5-Dichlorobenzoic acid is used in organic synthesis and pesticide and pharmaceutical intermediates. It can be used to synthesize 3,5-Dichloro-N-(4-hydroxyphenethyl)benzamide and (3,5-Dichlorophenyl)-(4-fluorophenyl)methanone.

Darstellung · 1 Eintrag

synthetischeSynthesis of 3,5-dichlorobenzoic acid: 200 parts of ethanol is slowly added to a solution, heated to 70°C, of the diazonium salt prepared as described in Example 1 from 412 parts of 3,5-dichloroanthranilic acid; elimination of nitrogen immediately takes place with evolution of heat. The mixture is stirred for another 15 minutes and 350 parts (92% of theory) of 3,5-dichlorobenzoic acid having a melting point of 176° to 178°C is isolated as described in Example 1.

Vor- und nachgelagerte Produkte

Nachgelagerte Produkte

Dicamba 3-Chlorbenzoesure 2-Amino-5-chloro-3-methylbenzoic acid (E)-3,5-dichloro-4-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)benzoic acid 1,3-Dichloro-5-(chloromethyl)benzene 3',5'-Dichloroacetophenone 3,5-Dichloro-4'-fluorobenzophenone 3,5-dichloro-N-Methoxy-N-MethylbenzaMide

Anbieter50 Anbieter

北京华美互利生物化工010-56205725 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

INTATRADE GmbH+49 3493/605464 · [email protected]

上海瀚麟生物科技有限公司183-0212-4410 18302124410 · [email protected]

Ergänzende Hinweise · 1 Eintrag

DefinitionChEBI: 3,5-dichlorobenzoic acid is a chlorobenzoic acid that is benzoic acid in which the ring hydrogens at positions 3 and 5 are substituted by chloro groups. It has a role as a herbicide and a metabolite. It is a chlorobenzoic acid and a dichlorobenzene. It derives from a benzoic acid. It is a conjugate acid of a 3,5-dichlorobenzoate.