6-(Methoxycarbonyl)naphthalene-2-carboxylic acid

HCID 3380217

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Basic information

CAS: 7568-08-3
Standard SMILES: COC(=O)c1ccc2cc(C(=O)O)ccc2c1
InChIKey: SKTKMAWOMQFTNS-UHFFFAOYSA-N
Molecular formula: C13H10O4
Average molar mass: 230.22 g/mol
Monoisotopic mass: 230.0579088

Names & identifiers

Preferred name: 6-(Methoxycarbonyl)naphthalene-2-carboxylic acid
IUPAC: 6-methoxycarbonylnaphthalene-2-carboxylic acid
English name: 2,6-naphthalenedicarboxylic acid, monomethyl ester
Molecular formula: C13H10O4
Molecular weight: 230.22

Names & synonyms

6-(methoxycarbonyl)naphthalene-2-carboxylic acidRefChem:539755889-380-46-(Methoxycarbonyl)-2-naphthoic acid7568-08-32,6-Naphthalenedicarboxylic acid, monomethyl ester6-methoxycarbonylnaphthalene-2-carboxylic acidMFCD008051222,6-Naphthalenedicarboxylic acid, 2-methyl estermonomethyl 2,6-naphthalenedicarboxylate8LLD8609LZMonomethyl naphthalene-2,6-dicarboxylate

Show more names

6 - (Methoxycarbonyl) - 2 - naphthoic acid

Methyl 6-carboxy-2-naphthalenecarboxylateChemDiv2_000140SR-010003910916-(Methoxycarbonyl)-2-naphthoicacidUNII-8LLD8609LZSCHEMBL2000825SCHEMBL29809867DTXSID30391953

Database identifiers

CAS: 7568-08-3
PubChem CID: 3380217
DTXSID: DTXSID30391953
UNII: 8LLD8609LZ
EC Number: 889-380-4

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 63.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 17
Formal charge: 0
Complexity: 313

Physicochemical properties

Boiling point: 401.1 · 401.1±20.0 °C(Predicted)
Density: 1.323 · 1.323±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 3.98 · 3.98±0.30(Predicted)
Appearance: White to off-white Solid
FDA UNII: 8 LLD8609LZ · 8LLD8609LZ
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H302-H335
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, 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%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319-H302-H335
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501