1,3-Benzodioxole-5-carboxaldehyde, 6-bromo-
Basic information
- CAS
15930-53-7- Standard SMILES
O=Cc1cc2c(cc1Br)OCO2- InChIKey
CSQUXTSIDQURDV-UHFFFAOYSA-N- Molecular formula
- C8H5BrO3
- Average molar mass
- 229.03 g/mol
- Monoisotopic mass
- 227.94221
Names & identifiers
- Preferred name
- 1,3-Benzodioxole-5-carboxaldehyde, 6-bromo-
- IUPAC
- 6-bromo-1,3-benzodioxole-5-carbaldehyde
- English name
- 6-Bromopiperonal
- Molecular formula
- C8H5BrO3
- Molecular weight
- 229.03
Names & synonyms
Piperonal, 6-bromo-1,3-Benzodioxole-5-carboxaldehyde, 6-bromo-2-Bromo-4,5-methylenedioxybenzaldehyde6-Bromo-1,3-benzodioxole-5-carboxaldehydeBenzaldehyde, 2-bromo-4,5-methylenedioxy-NSC 15639BRN 0383965AI3-211755-19-04-00232 (Beilstein Handbook Reference)DTXSID10166626RefChem:413845DTXCID8089117
Show more names
BROMOPIPERONAL6-bromo-piperonaTIMTEC-BB SBB0015942-Bromo-4,5-Methyle6-Bromopiperonal,98%6-Bromopiperonal >Ombitasvir Impurity 1
1,3-Benzodioxole-5-carboxaldehyde, 6-bromo-(9CI)672-421-36-Bromopiperonal15930-53-76-Bromobenzo[d][1,3]dioxole-5-carbaldehyde6-Bromo-1,3-benzodioxole-5-carbaldehyde6-Bromo-benzo[1,3]dioxole-5-carbaldehyde6-Bromo-2H-1,3-Benzodioxole-5-Carbaldehyde
Database identifiers
- CAS
15930-53-7- PubChem CID
- 95062
- DTXSID
DTXSID10166626- ChEMBL
CHEMBL4571896- UNII
- HW4F8SRZ4Q
- EC Number
- 672-421-3
- Nikkaji
- J14.991H
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 35.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 185
Physicochemical properties
- Melting point
- 128 · 128-132 °C(lit.)
- Boiling point
- 309.2 · 309.2±42.0 °C(Predicted)
- Density
- 1.782 · 1.782
- refractive index
- 1.473 · 1.4730 (estimate)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- solubility
- Soluble in DMSO, methanol
- form
- Powder
- color
- White to light yellow
- Sensitive
- Air Sensitive
- InChI
- 1S/C8H5BrO3/c9-6-2-8-7(11-4-12-8)1-5(6)3-10/h1-3H,4H2
- InChIKey
- CSQUXTSIDQURDV-UHFFFAOYSA-N
- SMILES
- [H]C(=O)c1cc2OCOc2cc1Br
- CAS DataBase Reference
- 15930 · 15930-53-7(CAS DataBase Reference)
- FDA UNII
- 4 F8SRZ4Q · HW4F8SRZ4Q
- UNSPSC Code
- 12352100 · 12352100
- NACRES
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 9 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information1,3-Benzodioxole-5-carboxaldehyde, 6-bromo-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- rtecs
- TO1576250
- hs_code
- 29329900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 37/39-26
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
Chemistry & industry
Applications
Uses6-Bromopiperonal is a disubstituted 1,3-benzodioxole that displayed synergistic activity with carbaryl on houseflies. 6-Bromopiperonal is used as an intermediate in the preparation of GPR30-selective agonist G-1.
Uses6-Bromopiperonal is used as an intermediate in the preparation of GPR30-selective agonist G-1.
General Description6-Bromo-1,3-benzodioxole-5-carboxaldehyde can be synthesized by subjecting, 1,3-benzodioxole-5-carboxaldehyde to bromination.
Upstream & downstream products
Downstream products
Related reactions
15 records
Compound notes
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