2-Bromo-4,5-dimethoxybenzoic acid

HCID 222963

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 6286-46-0
Standard SMILES: COc1cc(Br)c(C(=O)O)cc1OC
InChIKey: HWFCHCRFQWEFMU-UHFFFAOYSA-N
Molecular formula: C9H9BrO4
Average molar mass: 261.07 g/mol
Monoisotopic mass: 259.96842087

Names & identifiers

Preferred name: 2-Bromo-4,5-dimethoxybenzoic acid
IUPAC: 2-bromo-4,5-dimethoxybenzoic acid
English name: 2-Bromo-4,5-dimethoxybenzoic acid
Molecular formula: C9H9BrO4
Molecular weight: 261.07

Names & synonyms

2-Bromo-4,5-dimethoxybenzoic acid6286-46-0DTXSID60278788RefChem:466388DTXCID30229944628-778-2InChI=1/C9H9BrO4/c1-13-7-3-5(9(11)12)6(10)4-8(7)14-2/h3-4H,1-2H3,(H,11,126-Bromoveratric acidMFCD00017542Benzoic acid, 2-bromo-4,5-dimethoxy-SCHEMBL307832CHEMBL349371

Show more names

ST5319516441074_ALDRICHSR-01000643470-1RARECHEM AL BE 00156-BROMO-3,4-DIMETHOXYBENZOIC ACID2-Bromo-4,5-dimethoxybenzoic Acid >

2-Bromo-4,5-dimethoxybenzoic acid #AKOS005172037PS-5175SY050291EN300-225940AB01323658-026-BromveratrumsaureNSC10074

Database identifiers

CAS: 6286-46-0
PubChem CID: 222963
DTXSID: DTXSID60278788
ChEMBL: CHEMBL349371
EC Number: 628-778-2
Nikkaji: J1.126.076D

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 55.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 14
Formal charge: 0
Complexity: 209

Physicochemical properties

Melting point: 188 · 188-190 °C (lit.)
Boiling point: 337.6 · 337.6±42.0 °C(Predicted)
Density: 1.571 · 1.571±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform (Slightly), Methanol (Slightly)
pka: 3 · 3.00±0.10(Predicted)
form: Powder
color: White to cream or yellow
InChI: 1S/C9H9BrO4/c1-13-7-3-5(9(11)12)6(10)4-8(7)14-2/h3-4H,1-2H3,(H,11,12)
InChIKey: HWFCHCRFQWEFMU-UHFFFAOYSA-N
SMILES: COc1cc(Br)c(cc1OC)C(O)=O
CAS DataBase Reference: 6286 · 6286-46-0(CAS DataBase Reference)
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 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29189900 · 29189900
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 43 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.