Basic information
- Standard SMILES
O=C(O)c1cc(Br)ccc1Cl- InChIKey
FGERXQWKKIVFQG-UHFFFAOYSA-N- Molecular formula
- C7H4BrClO2
- Average molar mass
- 235.46 g/mol
- Monoisotopic mass
- 233.90831915
Names & identifiers
- Preferred name
- 5-Bromo-2-chlorobenzoic acid
- IUPAC
- 5-bromo-2-chlorobenzoic acid
- English name
- 5-Bromo-2-chlorobenzoic acid
- Molecular formula
- C7H4BrClO2
- Molecular weight
- 235.46
Names & synonyms
5-Bromo-2-chlorobenzoic acid21739-92-4Benzoic acid, 5-bromo-2-chloro-DTXSID40176132EINECS 244-558-5RefChem:533141DTXCID6098623244-558-52-Chloro-5-bromobenzoic acidMFCD000024155-Bromo-2-Chloro benzoic acidDapagliflozin Impurity 33
Show more names
BCBA5-Br-2-CI Benzoic acid5-bromo-2-chlorobenzoate5-Bromo-2-chlorobenzoicaciEmpagliflozin Impurity 1822-chloro 5-bromo bezoic acid5-Bromo-2-Chlorobenzoci Acid5-Bromo-2-chlorobenzoic(BCBA)
5-bromo-2-chloro-benzoic acid5-bromo-2-chorobenzoic acid5-Bromo-2-chlorobenzoic acid, 98%AKOS000119557EN300-20497AB01331421-02BCP07097MFK3MYA2FZ
Database identifiers
- CAS
21739-92-4- PubChem CID
- 33127
- DTXSID
DTXSID40176132- UNII
- MFK3MYA2FZ
- EC Number
- 244-558-5
- Nikkaji
- J295J
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 163
Physicochemical properties
- Melting point
- 154 · 154-156 °C (lit.)
- Boiling point
- 324.5 · 324.5±27.0 °C(Predicted)
- Density
- 1.7312 · 1.7312 (rough estimate)
- refractive index
- 1.559 · 1.5590 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- 2.63 g/l · 2.63g/l
- pka
- 2.49 · 2.49±0.25(Predicted)
- form
- Solid
- color
- Off white colored powder
- Water Solubility
- 2.63 g/L · Soluble in water 2.63 g/L @20°C.
- BRN
- 2691432 · 2691432
- InChI
- InChI=1S/C7H4BrClO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)
- InChIKey
- FGERXQWKKIVFQG-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC(Br)=CC=C1Cl
- CAS DataBase Reference
- 21739 · 21739-92-4(CAS DataBase Reference)
- NIST Chemistry Reference
- 5 · 5-Bromo-2-chlorobenzoic acid(21739-92-4)
- EPA Substance Registry System
- 5 · Benzoic acid, 5-bromo-2-chloro- (21739-92-4)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-37/39
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- HazardClass
- IRRITANT
- HS Code
- 29163900 · 29163900
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): 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 53 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Status: Active Update: 19-07-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/20063
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29163900
- 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
- Respiratory system
- Hazard statements
- H315-H319-H335
- REACH Registrations
- Active
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 5-bromo-2-chloro-: ACTIVE
Applications
Description5-Bromo-2-chlorobenzoic acid (BCBA) is an organic reagent that can be used in electroinduced dehalogenation reactions. Ag/Cu electrodes exhibit high electrocatalytic activity in the dehalogenation reaction of BCBA. The process is characterised by a sequence of halide excretion and hydrogen addition. Since the bond dissociation energy value of C-Br bond is smaller than that of C-Cl bond, Br-w is more easily released from the benzene ring. As C-Br breaks, BCBA gains electrons and hydrogen to form the intermediate 2-chlorobenzoate. C-Cl then breaks in the same way to give the final product benzoate.
Uses5-Bromo-2-chlorobenzoic acid was used to evaluate the homogeneity of organic powder. It can be used to produce 2-chloro-5-deuteriobenzoic acid.
Upstream & downstream products
Upstream raw materials
Downstream products
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