Basic information
- CAS
50-73-7- Standard SMILES
O=C(O)c1cc(Cl)cc(Cl)c1Cl- InChIKey
CGFDSIZRJWMQPP-UHFFFAOYSA-N- Molecular formula
- C7H3Cl3O2
- Average molar mass
- 225.5 g/mol
- Monoisotopic mass
- 223.91986238
Overview
2,3,5-trichlorobenzoic acid is a chlorobenzoic acid that is benzoic acid in which the ring hydrogens at positions 2,3 and 5 are substituted by chloro groups. It has a role as a bacterial xenobiotic metabolite. It is a chlorobenzoic acid and a trichlorobenzene. It is a conjugate acid of a 2,3,5-trichlorobenzoate.
Names & identifiers
- Preferred name
- 2,3,5-Trichlorobenzoic acid
- IUPAC
- 2,3,5-trichlorobenzoic acid
- English name
- 2,3,5-Trichlorobenzoic acid
- Molecular formula
- C7H3Cl3O2
- Molecular weight
- 225.46
Names & synonyms
2,3,5-Trichlorobenzoic acid50-73-7Benzoic acid, 2,3,5-trichloro-BRN 2097064AI3-33272DTXSID8074285CHEBI:166848RefChem:441825DTXCID9040766623-514-2MFCD000606742,3,5-Trichlorobenzoicacid
Show more names
2,3,5-TBATIMTEC-BB SBB003322RARECHEM AL BE 02002,3,5-Trichlorobenzoic2,3,5-trichloro-benzoicaci2,3,5-Trichlorobenzoic acid,97%
2,3,5(or 2,3,6)-Trichlorobenzoic acidBenzoic acid, 2,3,5(or 2,3,6)-trichloro-8003-94-92,3,5-trichlorobenzoateIxazomib Impurity 312,3,5-Trichlor-benzoesaH2R7UAW69W2,3,5-Trichlor-benzoesaure
Database identifiers
- CAS
50-73-7、8003-94-9- PubChem CID
- 66121
- DTXSID
DTXSID8074285- ChEMBL
CHEMBL566988- ChEBI
CHEBI:166848- UNII
- H2R7UAW69W
- EC Number
Properties
Computed structural properties
- XLogP
- 3.3
- 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
- 185
Physicochemical properties
- Melting point
- 166 · 166-167 °C (lit.)
- Boiling point
- 329.4 · 329.4±37.0 °C(Predicted)
- Density
- 1.5599 · 1.5599 (estimate)
- storage temp.
- -20 °C · -20°C Freezer, Under inert atmosphere
- solubility
- Acetonitrile (Slightly), DMSO (Slightly)
- pka
- 2.09 · 2.09±0.25(Predicted)
- form
- Solid
- color
- White to Pale Brown
- BRN
- 2097064 · 2097064
- InChI
- 1S/C7H3Cl3O2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,(H,11,12)
- InChIKey
- CGFDSIZRJWMQPP-UHFFFAOYSA-N
- SMILES
- OC(=O)c1cc(Cl)cc(Cl)c1Cl
- CAS DataBase Reference
- 50 · 50-73-7(CAS DataBase Reference)
- EPA Substance Registry System
- 2 · 2,3,5-Trichlorobenzoic acid (50-73-7)
- UNSPSC Code
- 12352100 · 12352100
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
This chemical does not meet GHS hazard criteria for 6.8% (3 of 44) of reports.
Warning
H315 (93.2%): 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 44 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Hazard Classes and CategoriesSkin Irrit. 2 (93.2%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DH7525000
- hs_code
- 29163990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 2,3,5-trichloro-: ACTIVE
Applications
Uses2,3,5-Trichlorobenzoic Acid enhances dechlorination of congeners in Aroclor 1248.
Suppliers100 total
上海策嵘生物科技有限公司[email protected]
上海衡新化工科技有限公司13917104483; 13917104483 · [email protected]
广州佳途科技股份有限公司81960175 18933936954 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
上海腾准生物科技有限公司19821570922 · [email protected]
常州市阿尔捷化工商贸有限公司13813686894 · [email protected]
湖南嘉航医药科技有限公司85521272 15200744171 · [email protected]
安徽合诺生物科技有限公司0555-2761852
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
河北枫嘉新材料科技有限公司+86-0311-87836622 +86-18712993135 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）
Related reactions
11 records
Compound notes
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