5-Borono-4-chloro-2-methoxybenzoic acid
Basic information
- CAS
957066-09-0- Standard SMILES
COc1cc(Cl)c(B(O)O)cc1C(=O)O- InChIKey
PTFZFTUJDUZSLR-UHFFFAOYSA-N- Molecular formula
- C8H8BClO5
- Average molar mass
- 230.41 g/mol
- Monoisotopic mass
- 230.01533144
Names & identifiers
- Preferred name
- 5-Borono-4-chloro-2-methoxybenzoic acid
- IUPAC
- 5-borono-4-chloro-2-methoxybenzoic acid
- English name
- 5-Borono-4-chloro-2-methoxybenzoic acid
- Molecular formula
- C8H8BClO5
- Molecular weight
- 230.41
Names & synonyms
957066-09-05-Borono-4-chloro-2-methoxybenzoic acid5-Carboxy-2-chloro-4-methoxyphenylboronic acidMFCD098783194-chloro-5-(dihydroxyboranyl)-2-methoxybenzoic acid5-Carboxy-2-chloro-4-methoxybenzeneboronic acidC8H8BClO55-Borono-4-chloro-2-methoxybenzoicacidSCHEMBL1934771DTXSID20657318PTFZFTUJDUZSLR-UHFFFAOYSA-NAKOS015836256
Show more names
Benzoic acid, 5-borono-4-chloro-2-methoxy-
BS-247195-borono-4-chloro-2-methoxy-benzoic acidCS-0174895H693435-carboxy-2-chloro-4-methoxy-phenylboronic acid
Database identifiers
- CAS
957066-09-0- PubChem CID
- 44119596
- DTXSID
DTXSID20657318
Properties
Computed structural properties
- Topological polar surface area
- 87 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 237
Physicochemical properties
- Boiling point
- 470.9 · 470.9±55.0 °C(Predicted)
- Density
- 1.52 · 1.52±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 3.87 · 3.87±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H312-H332
- Precautionary statements
- 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501
- Hazard Codes
- Xi
- HS Code
- 2931900090 · 2931900090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2931900090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- Hazard statements
- H302-H312-H332
- Precautionary statements
- P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501
Suppliers
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Related reactions
6 records
Compound notes
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