5-Bromosalicylic acid
Basic information
- CAS
89-55-4- Standard SMILES
O=C(O)c1cc(Br)ccc1O- InChIKey
IEJOONSLOGAXNO-UHFFFAOYSA-N- Molecular formula
- C7H5BrO3
- Average molar mass
- 217.02 g/mol
- Monoisotopic mass
- 215.94221
Names & identifiers
- Preferred name
- 5-Bromosalicylic acid
- IUPAC
- 5-bromo-2-hydroxybenzoic acid
- English name
- 5-Bromosalicylic acid
- Molecular formula
- C7H5BrO3
- Molecular weight
- 217.02
Names & synonyms
5-Bromosalicylic acid5-Bromo-2-hydroxybenzoic acid89-55-4Benzoic acid, 5-bromo-2-hydroxy-5-bromo-2-hydroxy-benzoic acidSALICYLIC ACID, 5-BROMO-2-Hydroxy-5-bromobenzoic acidBenzoic acid, 3-bromo-6-hydroxy-EINECS 201-917-0AI3-22146NSC 3981BRN 2209121
Show more names
5-BromosaL5-Bromosalicyclic acid5-broMo-acidAURORA KA-2535RARECHEM AL BO 07585-bromo-salicylicaciLABOTEST-BB LT000531455-BROMOSALICCYLIC ACID
4-10-00-00217 (Beilstein Handbook Reference)NSC-39816907950MYKDTXSID90589935-BROMOSALICYLIC ACID [WHO-DD]RefChem:534124DTXCID7048661201-917-0
Database identifiers
- CAS
89-55-4- PubChem CID
- 6972
- DTXSID
DTXSID9058993- ChEMBL
CHEMBL3278558- UNII
- 6907950MYK
- EC Number
- 201-917-0
- Nikkaji
- J54.306C
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 160
Experimental & physicochemical properties
SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy
LogP2.87
Physicochemical properties
- Melting point
- 159 · 159-162 °C (lit.)
- Boiling point
- 338.1 · 338.1±32.0 °C(Predicted)
- Density
- 1.7097 · 1.7097 (rough estimate)
- refractive index
- 1.456 · 1.4560 (estimate)
- storage temp.
- Inert atmosphere,Room Temperature
- form
- Powder
- pka
- 1 · pK1:2.61 (25°C)
- color
- White to slightly beige
- Water Solubility
- Soluble
- BRN
- 2209121 · 2209121
- InChI
- InChI=1S/C7H5BrO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)
- InChIKey
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
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 43 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- VO1850000
- hs_code
- 29182900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 37/39-26-36
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H335-H315-H319
- Precautionary statements
- P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 5-bromo-2-hydroxy-: ACTIVE
Applications
Uses5-Bromosalicylic Acid is a derivative of Salicylic Acid (S088125) and exhibits antiinflammatory activity.
Uses5-Bromosalicylic acid may be employed as a starting reagent for the synthesis of honokiol, a biphenyl-type neolignan.
General Description5-Bromosalicylic acid is a salicylic acid derivative. Its bonding to viscose fabric can impart antibacterial properties to the fabric. It has been identified as one of the brominated disinfection byproduct (Br-DBP) formed during the chlorination of saline sewage effluents.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
210 records
Compound notes
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