1,3-Benzodioxole-4-carboxaldehyde

HCID 82264CAS 7797-83-3

Substructure search Find similar structures

Basic information

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 Å²
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
FDA UNII: 87 T3RQM2CS · 87T3RQM2CS
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Safety Statements: 22 · 22-24/25
WGK Germany: 3 · 3
RTECS: 4912450 · DF4912450
HS Code: 29329990 · 29329990
Storage Class: 11 · 11 - Combustible Solids
Toxicity: 12.8 mg/kg · TDLo orl-rat: 12.8 mg/kg BIPBU* 24,1277,2001

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 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