Benzoic acid, 2,3,4,5-tetrachloro-6-cyano-, methyl ester
Basic information
- CAS
5358-06-5- Standard SMILES
COC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C#N- InChIKey
XYQXGZLLGNQFSL-UHFFFAOYSA-N- Molecular formula
- C9H3Cl4NO2
- Average molar mass
- 298.9 g/mol
- Monoisotopic mass
- 296.891789
Names & identifiers
- Preferred name
- Benzoic acid, 2,3,4,5-tetrachloro-6-cyano-, methyl ester
- IUPAC
- methyl 2,3,4,5-tetrachloro-6-cyanobenzoate
- English name
- methyl 2,3,4,5-terachloro-6-cyanobenzoate
- Molecular formula
- C9H3Cl4NO2
- Molecular weight
- 298.94
Names & synonyms
Methyl 2,3,4,5-tetrachloro-6-cyanobenzoateBenzoic acid, 2,3,4,5-tetrachloro-6-cyano-, methyl ester1EN403O0KHUNII-1EN403O0KHDTXSID0063814methyl 3,4,5,6-tetrachloro-2-cyanobenzoateEINECS 226-344-3METHYL TETRACHLORO-O-CYANOBENZOATEMETHYL 3,4,5,6-TETRACHLOROCYANOBENZOATEMETHYL 2-CYANO-3,4,5,6-TETRACHLOROBENZOATERefChem:118289DTXCID1041471
Show more names
methyl 2,3,4,5-terachloro-6-cyanobenzoate2,3,4,5-tetrachloro-6-cyano-benzoic acid methyl ester
226-344-35358-06-5SCHEMBL4098199NS000327903,4,5,6-tetrachloro-2-cyanobenzoic acid methyl esterQ27252330
Database identifiers
- CAS
5358-06-5- PubChem CID
- 79319
- DTXSID
DTXSID0063814- UNII
- 1EN403O0KH
- EC Number
- 226-344-3
- Nikkaji
- J33.496K
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 50.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 329
Physicochemical properties
- Melting point
- 83 · 83-84 °C
- Boiling point
- 394.4 · 394.4±42.0 °C(Predicted)
- Density
- 1.65 · 1.65±0.1 g/cm3(Predicted)
- FDA UNII
- 1 EN403O0KH · 1EN403O0KH
- EPA Substance Registry System
- 2 · Benzoic acid, 2,3,4,5-tetrachloro-6-cyano-, methyl ester (5358-06-5)
- Symbol(GHS)
- 7 · GHS07,GHS09
- Signal word
- Warning
- Hazard statements
- 319 · H319-H411-H315-H317
- Precautionary statements
- 261 · P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
- 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
This chemical does not meet GHS hazard criteria for 4.6% (5 of 109) of reports.
Warning
H315 (95.4%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P272, P273, P280, P302+P352, P305+P351+P338, P321, P332+P317, P333+P317, P337+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 109 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (95.4%)
Safety data
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS09
- Hazard statements
- H319-H411-H315-H317
- Precautionary statements
- P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 2,3,4,5-tetrachloro-6-cyano-, methyl ester: ACTIVE
Upstream & downstream products
Downstream products
Suppliers
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Related reactions
7 records
Compound notes
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