2-Bromobenzoic acid
Basic information
- CAS
25638-04-4- Standard SMILES
O=C(O)c1ccccc1Br- InChIKey
XRXMNWGCKISMOH-UHFFFAOYSA-N- Molecular formula
- C7H5BrO2
- Average molar mass
- 201.02 g/mol
- Monoisotopic mass
- 199.94729
Overview
structure in first source
Names & identifiers
- Preferred name
- 2-Bromobenzoic acid
- IUPAC
- 2-bromobenzoic acid
- English name
- 2-Bromobenzoic acid
- Molecular formula
- C7H5BrO2
- Molecular weight
- 201.02
Names & synonyms
2-BROMOBENZOIC ACID88-65-3o-Bromobenzoic acidBenzoic acid, 2-bromo-Benzoic acid, o-bromo-AZ789TZS4LNSC-6976DTXSID3038690RefChem:467214DTXCID1018690201-848-62-Bromobenzoate
Show more names
2-BromobenzoicEINECS2Pramipexol 61bromobenzoicacid2-Brombenzoesure2-BROMO BENZOIC A2-bromo-benzoicaci
Bromobenzoic acidBenzoic acid, bromo-MFCD000024022-Bromobenzoic aicd25638-04-42-bromo benzoic acid2-Bromo-benzoic acidORTHO-BROMOBENZOIC ACID
Database identifiers
- CAS
25638-04-4、88-65-3- PubChem CID
- 6940
- DTXSID
DTXSID3038690- ChEMBL
CHEMBL115950- UNII
- AZ789TZS4L
- EC Number
- 201-848-6
- Nikkaji
- J94.961B
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 136
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Benzoic Acid Derivatives
SpringerMaterials PropertiesCrystal structure
LogP2.19
Vapor Pressure0.000827 [mmHg]
Physical DescriptionBeige crystalline solid; [Sigma-Aldrich MSDS]
Physicochemical properties
- Melting point
- 147 · 147-150 °C (lit.)
- Boiling point
- 86 °C · 86 °C(Press: 4-5 Torr)
- Density
- 1 · 1,929 g/cm3
- vapor pressure
- 1 mm · >1 mm Hg ( 20 °C)
- refractive index
- 1.608 · 1.6080 (estimate)
- Flash point
- 100 °C · >100°C
- storage temp.
- Sealed in dry,Room Temperature
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 (80%): Harmful if swallowed [Warning Acute toxicity, oral]
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 50 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Benzoic acid, 2-bromo-
Benzoic acid, 2-bromo-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryOral lethal-dose (rat) > 500 mg/kg; [RTECS] A skin and strong eye irritant; Harmful by ingestion; [Sigma-Aldrich MSDS] See o-Chlorobenzoic acid.
Hazard Classes and CategoriesAcute Tox. 4 (80%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DG4448035
- hs_code
- 2916399090
- risk_code
- 36/37/38-36-37/38-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 2-bromo-: ACTIVE
Applications
Uses2-Bromobenzoic acid was used in the synthesis of new zinc(II) 2-bromobenzoate complex compounds. It was used as the starting reagent in the synthesis of hemilabile benzimidazolyl phosphine ligands.
General Description2-Bromobenzoic acid (2-BA) on condensation with aminoquinolines yields phenylquinolylamines. 2-BA is the common building block for synthesis of various nitrogen heterocycles.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
136 records
Compound notes
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