Basic information
- CAS
913835-32-2- Standard SMILES
O=C(O)c1cc(B(O)O)ccc1Cl- InChIKey
RHIXAJHFXGTSAL-UHFFFAOYSA-N- Molecular formula
- C7H6BClO4
- Average molar mass
- 200.38 g/mol
- Monoisotopic mass
- 200.0047665
Names & identifiers
- Preferred name
- 2-Chloro-5-(dihydroxyboranyl)benzoic acid
- IUPAC
- 5-borono-2-chlorobenzoic acid
- English name
- 3-Carboxy-4-chlorobenzeneboronic acid
- Molecular formula
- C7H6BClO4
- Molecular weight
- 200.38
Names & synonyms
2-chloro-5-(dihydroxyboranyl)benzoic acidRefChem:469210689-916-55-borono-2-chlorobenzoic acid913835-32-23-CARBOXY-4-CHLOROPHENYLBORONIC ACID3-CARBOXY-4-CHLOROBENZENEBORONIC ACIDBenzoicacid, 5-borono-2-chloro-MFCD06801689SCHEMBL7877185-borono-2-chloro-benzoic acidBenzoicacid,5-borono-2-chloro-
Show more names
3-Carboxy-4-chL5-Borono-2-chlorobenzoicaci3-Carboxy-4-chlorophenylboronic3-Carboxy-4-chlorophenylboronic Acid (contains varying amounts of Anhydride)3-Carboxy-4-chlorobenzeneboronic Acid (contains varying amounts of Anhydride)
CS-W003355GS-6639SY0251035-Borono-2-chlorobenzoicacidAM20050342SCHEMBL29954641DTXSID70629621RHIXAJHFXGTSAL-UHFFFAOYSA-N
Database identifiers
- CAS
913835-32-2- PubChem CID
- 23005333
- DTXSID
DTXSID70629621
Properties
Computed structural properties
- Topological polar surface area
- 77.8 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 199
Physicochemical properties
- Melting point
- 223 · 223-225
- Boiling point
- 438 · 438.0±55.0 °C(Predicted)
- Density
- 1.55 · 1.55±0.1 g/cm3(Predicted)
- storage temp.
- 2 · Inert atmosphere,2-8°C
- pka
- 2.91 · 2.91±0.25(Predicted)
- form
- solid
- color
- off white
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- Hazard Codes
- Xi
- Hazard Note
- Irritant/Keep Cold
- HazardClass
- IRRITANT, KEEP COLD
- HS Code
- 2931900090 · 2931900090
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (14.3%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (85.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
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)
Aggregated GHS information provided per 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (14.3%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (85.7%)
Safety data
- hs_code
- 2931900090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant/Keep Cold
- hazard_class
- IRRITANT, KEEP COLD
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Usessuzuki reaction
Upstream & downstream products
Upstream raw materials
Related reactions
8 records
Compound notes
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