1,3-Benzodioxole-4-carboxaldehyde
Basic information
- CAS
7797-83-3- Standard SMILES
O=Cc1cccc2c1OCO2- InChIKey
QZMQKPGVXNSITP-UHFFFAOYSA-N- Molecular formula
- C8H6O3
- Average molar mass
- 150.13 g/mol
- Monoisotopic mass
- 150.03169405
Names & identifiers
- Preferred name
- 1,3-Benzodioxole-4-carboxaldehyde
- IUPAC
- 1,3-benzodioxole-4-carbaldehyde
- English name
- 2,3-(Methylenedioxy)benzaldehyde
- Molecular formula
- C8H6O3
- Molecular weight
- 150.13
Names & synonyms
7797-83-32,3-(Methylenedioxy)benzaldehydebenzo[d][1,3]dioxole-4-carbaldehyde1,3-Benzodioxole-4-carboxaldehydeBenzo-1,3-dioxole-4-carboxaldehydeEINECS 232-252-487T3RQM2CSDTXSID90228635BENZO(D)(1,3)DIOXOLE-4-CARBALDEHYDERefChem:413838DTXCID40151126232-252-4
Show more names
BENZO[1,3]DIOXOLE-4-CARBALDEHYDEBUTTPARK 27\02-58TIMTEC-BB SBB004074Benzodioxole-4-carboxaldehyde1, 3-benzdioxo-4-formaldehyde1,3-Benzenedioxy-4-carbaldehyde
1,3-benzodioxole-4-carbaldehyde2H-1,3-benzodioxole-4-carbaldehyde4-Formyl-1,3-benzodioxoleTadalafil Impurity 32,3-methylenedioxybenzaldehydeMFCD00016902UNII-87T3RQM2CS2,3-methylenedioxy-benzaldehyde
Database identifiers
- CAS
7797-83-3- PubChem CID
- 82264
- DTXSID
DTXSID90228635- ChEMBL
CHEMBL4435114- UNII
- 87T3RQM2CS
- EC Number
- 232-252-4
- Nikkaji
- J268.700C
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 35.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 157
Physicochemical properties
- Melting point
- 34 · 34-36 °C(lit.)
- Boiling point
- 80 °C0.3 · 80 °C0.3 mm Hg(lit.)
- Density
- 1.312 g/mL · 1.312 g/mL at 25 °C(lit.)
- refractive index
- 1.45 · 1.4500 (estimate)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- Chloroform (Sparingly), Methanol (Slightly)
- form
- Solid
- color
- White to Pale Yellow
- BRN
- 125644 · 125644
- InChI
- InChI=1S/C8H6O3/c9-4-6-2-1-3-7-8(6)11-5-10-7/h1-4H,5H2
- InChIKey
- QZMQKPGVXNSITP-UHFFFAOYSA-N
- SMILES
- O1C2=CC=CC(C=O)=C2OC1
- CAS DataBase Reference
- 7797 · 7797-83-3(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
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 3 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
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- rtecs
- DF4912450
- hs_code
- 29329990
- Toxicity
- TDLo orl-rat: 12.8 mg/kg BIPBU* 24,1277,2001
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 22-24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
49 records
Compound notes
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