2,4,6-Trichlorobenzoic acid

HCID 5764

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Grundinformationen

CAS: 50-43-1
Standard-SMILES: O=C(O)c1c(Cl)cc(Cl)cc1Cl
InChIKey: RAFFVQBMVYYTQS-UHFFFAOYSA-N
Summenformel: C7H3Cl3O2
Durchschnittliche Molmasse: 225,5 g/mol
Monoisotopische Masse: 223,919862

Namen und Bezeichner

Bevorzugter Name: 2,4,6-Trichlorobenzoic acid
IUPAC: 2,4,6-trichlorobenzoic acid
Englischer Name: 2,4,6-Trichlorobenzoic acid
Summenformel: C7H3Cl3O2
Molmasse: 225.46

Namen und Synonyme

2,4,6-TRICHLOROBENZOIC ACID50-43-1Benzoic acid, 2,4,6-trichloro-0BWG1HX6CKDTXSID9075329RefChem:908703DTXCID9040764610-531-52,4,6-TrichlorobenzoicacidMFCD00060699AI3-33271AC7761

Weitere Namen anzeigen

Trysben (TM)TIMTEC-BB SBB003323RARECHEM AL BO 05632,4,6-TrichlorobenzoLABOTEST-BB LT004547482,4,6-trichloro-benzoicaciPhloroglucinol Impurity 852,4,6-trichlorobbenzoicacidTrichlorobenzoyl Impurity 2

AKOS015888143CS-W010437BP-12597T1518EN300-134958Q272365852,4,6-Trichloro-benzoic acidUNII-0BWG1HX6CK

Datenbank-Bezeichner

CAS: 50-43-1
PubChem CID: 5764
DTXSID: DTXSID9075329
ChEMBL: CHEMBL566989
UNII: 0BWG1HX6CK
EC Number: 610-531-5
Nikkaji: J55.470G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,9
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 12
Formalladung: 0
Komplexität: 173

Physikochemische Eigenschaften

Schmelzpunkt: 160 · 160-164 °C (lit.)
Siedepunkt: 329.7 · 329.7±37.0 °C(Predicted)
Dichte: 1.5599 · 1.5599 (estimate)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: soluble in Methanol
Aggregatzustand: powder to crystal
pka: 1.4 · 1.40±0.25(Predicted)
Farbe: White to Light yellow to Light orange
BRN: 1874127 · 1874127
InChI: 1S/C7H3Cl3O2/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2H,(H,11,12)
InChIKey: RAFFVQBMVYYTQS-UHFFFAOYSA-N
SMILES: OC(=O)c1c(Cl)cc(Cl)cc1Cl
CAS Datenbank: 50 · 50-43-1(CAS DataBase Reference)
NIST chemische Informationen: 2 · Benzoic acid, 2,4,6-trichloro-(50-43-1)
EPA chemische Informationen: 2 · 2,4,6-Trichlorobenzoic acid (50-43-1)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 46 reports by companies from 6 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.

Gefahrenhinweise

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

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.8%)

Regulatorische Informationen

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

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29163990
RTECS-Nr.: DH8050000
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-37/39
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBenzoic acid, 2,4,6-trichloro-: ACTIVE

Anwendungen · 1 Eintrag

Verwenden2,4,6-Trichlorobenzoic acid can be used as reactant involved in Active-sodium-promoted reductive cleavage of halogenated benzoic acids; Synthesis of aryl aminopyrazole benzamides for use as non-steroidal selective glucocorticoid receptor agonists ; Flame retardant monomer synthesis; Synthesis of 3,4,7-trisubstituted coumarins for use as antifungals and Solid-phase synthesis of saphenamycin analogs with antimicrobial activity.