Basic information
- CAS
69829-46-5- Standard SMILES
COC(=O)c1cc(O)c2c(c1)OC(c1ccccc1)(c1ccccc1)O2- InChIKey
WAUGRGIYXIPCRC-UHFFFAOYSA-N- Molecular formula
- C21H16O5
- Average molar mass
- 348.3 g/mol
- Monoisotopic mass
- 348.09977361
Names & identifiers
- Preferred name
- 7-Hydroxy-2,2-diphenyl-benzo(1,3)dioxole-5-carboxylic acid methyl ester
- IUPAC
- methyl 7-hydroxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylate
- English name
- 7-HYDROXY-2,2-DIPHENYL-BENZO[1,3]DIOXOLE-5-CARBOXYLIC ACID METHYL ESTER
- Molecular formula
- C21H16O5
- Molecular weight
- 348.35
Names & synonyms
7-HYDROXY-2,2-DIPHENYL-BENZO(1,3)DIOXOLE-5-CARBOXYLIC ACID METHYL ESTERRefChem:54653069829-46-5651-843-1Methyl 3-hydroxy-4,5-diphenylmethylenedioxybenzoateSCHEMBL13875384SCHEMBL30257976WAUGRGIYXIPCRC-UHFFFAOYSA-NZINC00391667AKOS024330648Methyl 7-hydroxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylate #7-HYDROXY-2,2-DIPHENYL-BENZO[1,3]DIOXOLE-5-CARBOXYLIC ACID METHYL ESTER
Show more names
1,3-Benzodioxole-5-carboxylic acid, 7-hydroxy-2,2-diphenyl-, methyl ester
Database identifiers
- CAS
69829-46-5- PubChem CID
- 623170
- EC Number
- 651-843-1
- Nikkaji
- J2.141.156F
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 65 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 477
Physicochemical properties
- Boiling point
- 522.9 · 522.9±50.0 °C(Predicted)
- Density
- 1.32 · 1.320±0.06 g/cm3(Predicted)
- pka
- 8.6 · 8.60±0.40(Predicted)
- Symbol(GHS)
- 7 · GHS07,GHS09
- Signal word
- Warning
- Hazard statements
- 410 · H410-H302
- Precautionary statements
- 273 · P273-P391-P501-P264-P270-P301+P312-P330-P501
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P273, P301+P317, P330, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 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
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS09
- Hazard statements
- H410-H302
- Precautionary statements
- P273-P391-P501-P264-P270-P301+P312-P330-P501
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers3 total
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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