Basic information
- CAS
2088-87-1- Standard SMILES
O=C(O)c1ccc2ccccc2c1C(=O)O- InChIKey
KYTZHLUVELPASH-UHFFFAOYSA-N- Molecular formula
- C12H8O4
- Average molar mass
- 216.19 g/mol
- Monoisotopic mass
- 216.04225873
Overview
structure given in first source; RN from CHEMLINE 11/92
Names & identifiers
- Preferred name
- 1,2-Naphthalenedicarboxylic acid
- IUPAC
- naphthalene-1,2-dicarboxylic acid
- English name
- naphthalene-1,2-dicarboxylic acid
- Molecular formula
- C12H8O4
- Molecular weight
- 216.19
Names & synonyms
1,2-NAPHTHALENEDICARBOXYLIC ACID2088-87-11,2-naphthalic acidLLE6Y9HED5NSC-20714DTXSID00174992RefChem:72105DTXCID2097483218-233-3Naphthalene-1,2-dicarboxylic acidNaphthalenedicarboxylic acidUNII-LLE6Y9HED5
Show more names
Adiphenine Impurity 13Naphthalene-1,2-dicarboxylic acid dimethyl ester
SCHEMBL33850SCHEMBL11219099SCHEMBL29376013KYTZHLUVELPASH-UHFFFAOYSA-NNSC20714EINECS 218-233-3NSC 20714STK004456
Database identifiers
- CAS
2088-87-1- PubChem CID
- 74971
- DTXSID
DTXSID00174992- UNII
- LLE6Y9HED5
- EC Number
- 218-233-3
- Nikkaji
- J298.686H
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 74.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 299
Physicochemical properties
- Melting point
- 177 °C · 177 °C
- Boiling point
- 441.6 · 441.6±28.0 °C(Predicted)
- Density
- 1.454 · 1.454±0.06 g/cm3(Predicted)
- pka
- 3.11 · 3.11±0.10(Predicted)
- FDA UNII
- 6 Y9HED5 · LLE6Y9HED5
Chemistry & industry
Suppliers3 total
Syntechem Co.,Ltd[email protected]
R&D Scientific Inc.+1-2266000236 · [email protected]
陕西缔都医药化工有限公司029-029-81120477 17792793610 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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