Basic information
- CAS
63098-85-1- Standard SMILES
O=C(O)c1ccccc1N=Cc1ccco1- InChIKey
WRRBRKFIQKGYFF-UHFFFAOYSA-N- Molecular formula
- C12H9NO3
- Average molar mass
- 215.2 g/mol
- Monoisotopic mass
- 215.05824315
Names & identifiers
- Preferred name
- Benzoic acid, 2-[(2-furanylmethylene)amino]-
- IUPAC
- 2-(furan-2-ylmethylideneamino)benzoic acid
- English name
- Benzoic acid, 2-[(2-furanylmethylene)amino]-
- Molecular formula
- C12H9NO3
- Molecular weight
- 215.2
Names & synonyms
63098-85-12-((Furan-2-ylmethylene)amino)benzoic acidBenzoic acid, 2-[(2-furanylmethylene)amino]-TimTec1_000888Oprea1_265929DTXSID30351113HMS1536I08AKOS001739762ST0102172-((1E)-2-(2-furyl)-1-azavinyl)benzoic acid2-((FURAN-2-YLMETHYLENE)-AMINO)-BENZOIC ACID2-{(E)-[(Furan-2-yl)methylidene]amino}benzoic acid
Database identifiers
- CAS
63098-85-1- PubChem CID
- 690980
- DTXSID
DTXSID30351113- EC Number
- 167-254-3
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 62.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 277
Physicochemical properties
- Melting point
- 151 °C · 151 °C (decomp)
- Boiling point
- 426.3 · 426.3±25.0 °C(Predicted)
- Density
- 1.23 · 1.23±0.1 g/cm3(Predicted)
- pka
- 3.68 · 3.68±0.36(Predicted)
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, P301+P317, P330, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Chemistry & industry
Suppliers1 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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