1,3-Dioxaindane-4-carboxylic acid

HCID 304832

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 5768-39-8
Standard SMILES: O=C(O)c1cccc2c1OCO2
InChIKey: DBUAYOWCIUQXQW-UHFFFAOYSA-N
Molecular formula: C8H6O4
Average molar mass: 166.13 g/mol
Monoisotopic mass: 166.02660867

Names & identifiers

Preferred name: 1,3-Dioxaindane-4-carboxylic acid
IUPAC: 1,3-benzodioxole-4-carboxylic acid
English name: 1,3-BENZODIOXOLE-4-CARBOXYLIC ACID
Molecular formula: C8H6O4
Molecular weight: 166.13

Names & synonyms

1,3-dioxaindane-4-carboxylic acidRefChem:414721963-706-61,3-benzodioxole-4-carboxylic acid5768-39-8benzo[d][1,3]dioxole-4-carboxylic acid2H-1,3-benzodioxole-4-carboxylic acidMFCD010764112,3-methylenedioxybenzoic acid2,3-(Methylenedioxy)benzoic acidbenzo[1,3]dioxole-4-carboxylic acidSTL512549

Show more names

BUTTPARK 27\02-57RARECHEM AL BE 02282,3-Methylene dioxy benzoic acid2,3-methylenedioxyphenylcarboxylic acid1,3-Benzodioxole-4-carboxylic acid 97+%1, 3-methylenedioxane cyclopentene-4-carboxylic acid

benzo[d][1,3]dioxole-4-carboxylicacido-Piperonylic acidQ6TNSC2015362-Methylenedioxybenzoic ac2-Methylenedioxybenzoic acidSCHEMBL3407021-carboxy-methylenedioxybenzene

Database identifiers

CAS: 5768-39-8
PubChem CID: 304832
DTXSID: DTXSID40308032
EC Number: 963-706-6
Nikkaji: J13.411B

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 55.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 191

Physicochemical properties

Melting point: 224 °C · 224 °C
Boiling point: 318.3 · 318.3±31.0 °C(Predicted)
Density: 1.468 · 1.468±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: solid
pka: 3.97 · 3.97±0.20(Predicted)
Appearance: Light yellow to yellow Solid
InChI: InChI=1S/C8H6O4/c9-8(10)5-2-1-3-6-7(5)12-4-11-6/h1-3H,4H2,(H,9,10)
InChIKey: DBUAYOWCIUQXQW-UHFFFAOYSA-N
SMILES: O1C2=CC=CC(C(O)=O)=C2OC1
CAS DataBase Reference: 5768 · 5768-39-8
UNSPSC Code: 12352106 · 12352106
NACRES: 21 · NA.21
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
Hazard Codes: Xn
Risk Statements: 22 · 22
WGK Germany: 3 · WGK 3
Hazard Note: Harmful
HS Code: 2932990090 · 2932990090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 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 CategoriesAcute Tox. 4 (100%)

Safety data

wgk: WGK 3
hs_code: 2932990090
risk_code: 22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
hazard_note: Harmful
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319
Hazard Classifications: Acute Tox. 4 Oral
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313