Basic information
- CAS
734-88-3- Standard SMILES
CCOC(=O)c1cc2c(ccc3ccccc32)oc1=O- InChIKey
FYOZSKRVTISLHE-UHFFFAOYSA-N- Molecular formula
- C16H12O4
- Average molar mass
- 268.26 g/mol
- Monoisotopic mass
- 268.07355886
Overview
optical bleaching agent & anticoagulant
Names & identifiers
- Preferred name
- Ethyl 3-oxo-3H-naphtho(2,1-b)pyran-2-carboxylate
- IUPAC
- ethyl 3-oxobenzo[f]chromene-2-carboxylate
- English name
- ethyl 5,6-benzocoumarin-3-carboxylate
- Molecular formula
- C16H12O4
- Molecular weight
- 268.26
Names & synonyms
734-88-3Ethyl 3-oxo-3H-naphtho[2,1-b]pyran-2-carboxylate3H-Naphtho[2,1-b]pyran-2-carboxylic acid, 3-oxo-, ethyl ester5,6-Benzocoumarin-3-carboxylic acid ethyl esterDTXSID70610653H-Naphtho(2,1-b)pyran-2-carboxylic acid, 3-oxo-, ethyl ester5R5Q753KF5Ethyl 3-oxo-3H-naphtho(2,1-b)pyran-2-carboxylateRefChem:505766DTXCID4047541211-997-9ethyl 3-oxo-3H-benzo[f]chromene-2-carboxylate
Show more names
3-Oxo-3H-naphtho[2,1-b]pyran-2-carboxylic acid ethyl ester
ethyl 3-oxobenzo[f]chromene-2-carboxylateMLS000712728Belophar KLASMR000282495Compound 13-61Optical bleach 13-61Ethyl 5,6-benzocoumarin-3-carboxylateEINECS 211-997-9
Database identifiers
- CAS
734-88-3- PubChem CID
- 69774
- DTXSID
DTXSID7061065- ChEMBL
CHEMBL1611632- UNII
- 5R5Q753KF5
- EC Number
- 211-997-9
- Nikkaji
- J193.104K
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 440
Physicochemical properties
- Melting point
- 102 °C · 102 °C(Solv: water (7732-18-5); ethanol (64-17-5))
- Boiling point
- 359.49 °C · 359.49°C (rough estimate)
- Density
- 1.239 · 1.2390 (rough estimate)
- refractive index
- 1.4872 · 1.4872 (estimate)
- FDA UNII
- 5 R5Q753KF5 · 5R5Q753KF5
- EPA Substance Registry System
- 3 H-Naphtho[2,1-b]pyran-2-carboxylic · 3H-Naphtho[2,1-b]pyran-2-carboxylic acid, 3-oxo-, ethyl ester (734-88-3)
- TSCA
- TSCA listed
- Toxicity
- 50 orl-rat: · LD50 orl-rat: 1580 mg/kg GISAAA49(1),85,84
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationChemical: 3H-Naphtho[2,1-b]pyran-2-carboxylic acid, 3-oxo-, ethyl ester
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Safety data
- tsca
- TSCA listed
- Toxicity
- LD50 orl-rat: 1580 mg/kg GISAAA49(1),85,84
Chemistry & industry
Uses & manufacturing
General Manufacturing Information3H-Naphtho[2,1-b]pyran-2-carboxylic acid, 3-oxo-, ethyl ester: INACTIVE
Upstream & downstream products
Downstream products
Suppliers1 total
天津希恩思生化科技有限公司400-6387771-6039 18920764717 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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