Basic information
- CAS
51-39-8- Standard SMILES
O=C(O)c1cc(Cl)c(Cl)c(Cl)c1- InChIKey
ICUICNRYLHKQGS-UHFFFAOYSA-N- Molecular formula
- C7H3Cl3O2
- Average molar mass
- 225.5 g/mol
- Monoisotopic mass
- 223.919862
Overview
3,4,5-trichlorobenzoic acid is a chlorobenzoic acid that is benzoic acid in which the ring hydrogens at positions 3,4 and 5 are substituted by chloro groups. It is a chlorobenzoic acid and a trichlorobenzene.
Names & identifiers
- Preferred name
- 3,4,5-Trichlorobenzoic acid
- IUPAC
- 3,4,5-trichlorobenzoic acid
- English name
- 3,4,5-Trichloro-benzoicacid
- Molecular formula
- C7H3Cl3O2
- Molecular weight
- 225.46
Names & synonyms
3,4,5-Trichlorobenzoic acid51-39-8BENZOIC ACID, 3,4,5-TRICHLORO-BRN 32674403,4,5-TRICHLORO-BENZOIC ACIDAI3-33273DTXSID3075333CHEBI:166849RefChem:485695DTXCID70409463,4,5-Trichloro-benzoicacidMFCD00061128
Show more names
Lusutrombopag Impurity 67
3,4,5-trichlorobenzoicacidFF44DM4WJKSCHEMBL7263572SCHEMBL7348279ICUICNRYLHKQGS-UHFFFAOYSA-ICUICNRYLHKQGS-UHFFFAOYSA-NBBL009511STL119732
Database identifiers
- CAS
51-39-8- PubChem CID
- 5812
- DTXSID
DTXSID3075333- ChEBI
CHEBI:166849- UNII
- FF44DM4WJK
- EC Number
- 156-522-5
- Nikkaji
- J42.022K
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 173
Physicochemical properties
- Melting point
- 208 · 208-210℃
- Boiling point
- 345.4 · 345.4±37.0 °C(Predicted)
- Density
- 1.635 · 1.635
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 3.23 · 3.23±0.10(Predicted)
- Appearance
- White to off-white Solid
- EWG's Food Scores
- 1 · 1
- EPA Substance Registry System
- 3 · 3,4,5-Trichlorobenzoic acid (51-39-8)
- Symbol(GHS)
- 2 · GHS02,GHS07
- Signal word
- Danger
- Hazard statements
- 315 · H315-H319-H228
- Precautionary statements
- 240 · P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, 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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- tsca
- TSCA listed
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS07
- Hazard statements
- H315-H319-H228
- Precautionary statements
- P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 3,4,5-trichloro-: ACTIVE
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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