Basic information
- 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
NSC-39816907950MYK4-10-00-00217 (Beilstein Handbook Reference)DTXSID90589935-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
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
- IEJOONSLOGAXNO-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC(Br)=CC=C1O
- CAS DataBase Reference
- 89 · 89-55-4(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 6907950 MYK · 6907950MYK
- NIST Chemistry Reference
- 5 · 5-Bromosalicylic acid(89-55-4)
- EPA Substance Registry System
- 5 · Benzoic acid, 5-bromo-2-hydroxy- (89-55-4)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 335 · H335-H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 37 · 37/39-26-36
- WGK Germany
- 3 · 3
- RTECS
- 1850000 · VO1850000
- TSCA
- TSCA listed
- HS Code
- 29182900 · 29182900
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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.；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 CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.7%)
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
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