3,5-Dichlorbenzoesaeure
3,5-Dichlorobenzoic acid
Grundinformationen
- CAS
51-36-5- Standard-SMILES
O=C(O)c1cc(Cl)cc(Cl)c1- InChIKey
CXKCZFDUOYMOOP-UHFFFAOYSA-N- Summenformel
- C7H4Cl2O2
- Durchschnittliche Molmasse
- 191,01 g/mol
- Monoisotopische Masse
- 189,9588348
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 acidCHEMBL118280ZINC152667
Datenbank-Bezeichner
- CAS
51-36-5- PubChem CID
- 5811
- DTXSID
DTXSID4024981
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,8
- Polarare Oberfläche (TPSA)
- 37,3 Ų
- 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)
LogP3.29
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)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
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
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
REACH registered substance: 3,5-dichlorobenzoic acid (EC: 200-092-4)
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
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
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.
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