3,5-Dibromosalicylic acid
Completing data — refresh the page later to see the latest
Basic information
- CAS
3147-55-5- Standard SMILES
O=C(O)c1cc(Br)cc(Br)c1O- InChIKey
BFBZHSOXKROMBG-UHFFFAOYSA-N- Molecular formula
- C7H4Br2O3
- Average molar mass
- 295.91 g/mol
- Monoisotopic mass
- 293.85272
Overview
structure in first source
Names & identifiers
- Preferred name
- 3,5-Dibromosalicylic acid
- IUPAC
- 3,5-dibromo-2-hydroxybenzoic acid
- English name
- 3,5-Dibromosalicylic acid
- Molecular formula
- C7H4Br2O3
- Molecular weight
- 295.91
Names & synonyms
3,5-Dibromo-2-hydroxybenzoic acid3147-55-53,5-DIBROMOSALICYLIC ACIDBenzoic acid, 3,5-dibromo-2-hydroxy-2-Hydroxy-3,5-dibromobenzoic acidSalicylic acid, 3,5-dibromo-3,5-dbsaT5JO5UA21HNSC-1062MELAO Stretch Mark StickDTXSID3062869RefChem:91448
Show more names
RARECHEM AL BO 20023,5-DibromosalicylicLABOTEST-BB LT004551673,5-BroMosalicylic acidBenzbromarone Impurity 153,5-Dibromosalicylic acid 97%3,5-Dibromosalicylic Acid >
DTXCID6038370221-570-9MFCD00002441Salicylic acid,5-dibromo-Oprea1_757968CHEMBL447448ZINC57140Benzoic acid,5-dibromo-2-hydroxy-
Database identifiers
- CAS
3147-55-5、509092-66-4- PubChem CID
- 18464
- DTXSID
DTXSID3062869- ChEMBL
CHEMBL447448- UNII
- T5JO5UA21H
- EC Number
- 221-570-9
- Nikkaji
- J208.335C
Properties
Computed structural propertiesFilling in
- XLogP
- 3
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 185
Physicochemical properties
- Melting point
- 224 · 224-227 °C(lit.)
- Boiling point
- 341.3 · 341.3±42.0 °C(Predicted)
- Density
- 2.0591 · 2.0591 (rough estimate)
- refractive index
- 1.4947 · 1.4947 (estimate)
- storage temp.
- Inert atmosphere,Room Temperature
- form
- Crystalline Powder
- pka
- 1.96 · 1.96±0.14(Predicted)
- color
- White to off-white
- Water Solubility
- SLIGHTLY SOLUBLE
- Merck
- 14 · 14,3028
- BRN
- 2210805 · 2210805
- InChI
- InChI=1S/C7H4Br2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)
- InChIKey
- BFBZHSOXKROMBG-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC(Br)=CC(Br)=C1O
- CAS DataBase Reference
- 3147 · 3147-55-5(CAS DataBase Reference)
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 8 reports by companies from 5 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
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29182990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 22-24/25-37/39-26
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 3,5-dibromo-2-hydroxy-: ACTIVE
Upstream & downstream products
Upstream raw materials
Related reactions
6 records
Compound notes
Loading…