3,5-Dibromosalicylic acid

HCID 18464CAS 3147-55-5

Substructure search Find similar structures

Basic information

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: 293.85271819

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-T5JO5UA21HNSC-1062DTXSID30628693,5-dbsaRefChem:91448MELAO Stretch Mark Stick

Show more names

RARECHEM AL BO 20023,5-DibromosalicylicLABOTEST-BB LT004551673,5-BroMosalicylic acidBenzbromarone Impurity 153,5-Dibromosalicylic acid 97%3,5-Dibromosalicylic Acid >

DTXCID6038370221-570-9MFCD00002441CHEMBL447448UNII-T5JO5UA21HNSC1062NSC 1062EINECS 221-570-9

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 properties

XLogP: 3
Topological polar surface area: 57.5 Å²
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)
FDA UNII: 5 JO5UA21H · T5JO5UA21H
NIST Chemistry Reference: 3 · 3,5-Dibromo-2-hydroxybenzoic acid(3147-55-5)
EPA Substance Registry System: 3 · Benzoic acid, 3,5-dibromo-2-hydroxy- (3147-55-5)
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 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 22 · 22-24/25-37/39-26
WGK Germany: 3 · 3
Hazard Note: Irritant
TSCA: TSCA listed
HS Code: 29182990 · 29182990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

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.