Basic information
- CAS
90008-06-3- Standard SMILES
N#Cc1c(Cl)cc(C(=O)O)cc1Cl- InChIKey
SXHGNXVZHQRYSN-UHFFFAOYSA-N- Molecular formula
- C8H3Cl2NO2
- Average molar mass
- 216.02 g/mol
- Monoisotopic mass
- 214.9540837
Names & identifiers
- Preferred name
- 3,5-Dichloro-4-cyanobenzoic acid
- IUPAC
- 3,5-dichloro-4-cyanobenzoic acid
- English name
- Benzoic acid, 3,5-dichloro-4-cyano-
- Molecular formula
- C8H3Cl2NO2
- Molecular weight
- 216.02
Names & synonyms
3,5-dichloro-4-cyanobenzoic acid90008-06-3DTXSID60597941RefChem:271658DTXCID50548700Benzoic acid, 3,5-dichloro-4-cyano-SCHEMBL6819863AKOS005061295EN300-7425567
Database identifiers
- CAS
90008-06-3- PubChem CID
- 19087887
- DTXSID
DTXSID60597941- EC Number
- 171-787-7
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 61.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 248
Physicochemical properties
- Melting point
- 252 · 252-254 °C
- Boiling point
- 407.5 · 407.5±45.0 °C(Predicted)
- Density
- 1.62 · 1.62±0.1 g/cm3(Predicted)
- pka
- 2.8 · 2.80±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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, P317, 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
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers2 total
珠海奥博凯生物医药技术有限公司400-0628126 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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