CAS 50-43-1 2,4,6-Trichlorobenzoic acid (HCID 5764)

Names & identifiers

Preferred name: 2,4,6-Trichlorobenzoic acid
IUPAC: 2,4,6-trichlorobenzoic acid
English name: 2,4,6-Trichlorobenzoic acid
Molecular formula: C7H3Cl3O2
Molecular weight: 225.46

Names & synonyms

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

Show more names

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

Database identifiers

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

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 173

Physicochemical properties

Melting point: 160 · 160-164 °C (lit.)
Boiling point: 329.7 · 329.7±37.0 °C(Predicted)
Density: 1.5599 · 1.5599 (estimate)
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: powder to crystal
pka: 1.4 · 1.40±0.25(Predicted)
color: 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 DataBase Reference: 50 · 50-43-1(CAS DataBase Reference)
FDA UNII: 0 BWG1HX6CK · 0BWG1HX6CK
NIST Chemistry Reference: 2 · Benzoic acid, 2,4,6-trichloro-(50-43-1)
EPA Substance Registry System: 2 · 2,4,6-Trichlorobenzoic acid (50-43-1)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 280 a-P304+P340-P405-P501a-P261-P305+P351+P338 · P280a-P304+P340-P405-P501a-P261-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-37/39
WGK Germany: 3 · 3
RTECS: 8050000 · DH8050000
Hazard Note: Irritant
TSCA: TSCA listed
HS Code: 29163990 · 29163990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 5 items

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.

Hazard information

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%)

Regulatory information

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

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
tsca: TSCA listed
rtecs: DH8050000
hs_code: 29163990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-37/39
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P280a-P304+P340-P405-P501a-P261-P305+P351+P338

Chemistry & industry

Uses & manufacturing

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

Applications · 4 items

Uses2,4,6-Trichlorobenzoic Acid is a possible degradation intermediate of Polychlorinated Biphenyls (PCBs) in contaminated soil, suggesting the occurrence of microbial transformation processes over time.

UsesReactant involved in:Active-sodium-promoted reductive cleavage of halogenated benzoic acidsSynthesis of aryl aminopyrazole benzamides for use as non-steroidal selective glucocorticoid receptor agonistsFlame retardant monomer synthesisSynthesis of 3,4,7-trisubstituted coumarins for use as antifungalsSolid-phase synthesis of saphenamycin analogs with antimicrobial activityCocatalyst for cis-dihydroxylation and epoxidation of alkenes

Uses2,4,6-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.

General DescriptionStructure and hydrogen bonding pattern in 2,4,6-trichlorobenzoic acid is reported.