5-Bromo-2,4-dimethoxybenzaldehyde

HCID 668346

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Basic information

CAS: 130333-46-9
Standard SMILES: COc1cc(OC)c(C=O)cc1Br
InChIKey: PXDIELLGFUEAIX-UHFFFAOYSA-N
Molecular formula: C9H9BrO3
Average molar mass: 245.07 g/mol
Monoisotopic mass: 243.97350625

Names & identifiers

Preferred name: 5-Bromo-2,4-dimethoxybenzaldehyde
IUPAC: 5-bromo-2,4-dimethoxybenzaldehyde
English name: 5-BROMO-2,4-DIMETHOXYBENZALDEHYDE
Molecular formula: C9H9BrO3
Molecular weight: 245.07

Names & synonyms

5-Bromo-2,4-dimethoxybenzaldehyde130333-46-9DTXSID50349916RefChem:532950DTXCID50300986625-727-65-bromo-2,4-dimethoxy-benzaldehydeMFCD00010863Benzaldehyde, 5-bromo-2,4-dimethoxy-2,4-dimethoxy-5-bromobenzaldehydeCambridge id 7173801STL353677

Show more names

SBB000845ZINC00028461292516_ALDRICHASISCHEM R31004TIMTEC-BB SBB0008455-Bromo-2,4-dimethoxybenzaldehyde 99%InChI=1/C9H9BrO3/c1-12-8-4-9(13-2)7(10)3-6(8)5-11/h3-5H,1-2H

AKOS0001131965-Bromo-2,4-dimethoxybenzaldehyde, 99%FT-0643128SCHEMBL1539323SCHEMBL29655238PXDIELLGFUEAIX-UHFFFAOYSA-N3-bromo-4,6-dimethoxybenzaldehyde2,4-dimethoxy-5-bromo-benzaldehye

Database identifiers

CAS: 130333-46-9
PubChem CID: 668346
DTXSID: DTXSID50349916
EC Number: 625-727-6
Nikkaji: J1.358.639J

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 35.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 174

Physicochemical properties

Melting point: 140 · 140-141 °C (lit.)
Boiling point: 344.3 · 344.3±37.0 °C(Predicted)
Density: 1.482 · 1.482±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C, stored under nitrogen
form: solid
Appearance: Off-white to light yellow Solid
InChI: InChI=1S/C9H9BrO3/c1-12-8-4-9(13-2)7(10)3-6(8)5-11/h3-5H,1-2H3
InChIKey: PXDIELLGFUEAIX-UHFFFAOYSA-N
SMILES: C(=O)C1=CC(Br)=C(OC)C=C1OC
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
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 39 reports by companies from 2 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
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
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: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications

Uses5-Bromo-2,4-dimethoxybenzaldehyde has been used in the preparation of 1,2-dihydro-4,6-dimethoxy-3-methylbenzocyclobuten-1-ol.

General Description5-Bromo-2,4-dimethoxybenzaldehyde undergoes coupling with benzo[b]thiophene-2-boronic acid in the presence of tetrakis(triphenylphosphine)palladium(0) to give 5-(benzo[b]thien-2-yl)-2,4-dimethoxybenzaldehyde.