1,3-Benzodioxole-5-carboxaldehyde, 6-bromo-

HCID 95062CAS 15930-53-7
Substructure searchFind similar structures

Basic information

Standard SMILES
O=Cc1cc2c(cc1Br)OCO2
InChIKey
CSQUXTSIDQURDV-UHFFFAOYSA-N
Molecular formula
C8H5BrO3
Average molar mass
229.03 g/mol
Monoisotopic mass
227.94220612

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 0383965AI3-21175DTXSID101666265-19-04-00232 (Beilstein Handbook Reference)RefChem: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-Bromo-1,3-benzodioxole-5-carbaldehyde6-Bromobenzo[d][1,3]dioxole-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

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

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 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

Chemistry & industry

Applications · 3 items

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

Suppliers50 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
苏州道澜生物医药科技有限公司15952404857 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
湖北威德利化学试剂有限公司181-6332-1995 18062128043 · [email protected]

Related reactions

15 records
New reaction record

Linked notes

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1,3-Benzodioxole-5-carboxaldehyde, 6-bromo- (HCID 95062)｜Huagongshe