1,2,3,4-Tetrahydro-4-oxo-1-naphthoic acid

HCID 253249

Notes Reactions

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Basic information

CAS: 3123-46-4
Standard SMILES: O=C1CCC(C(=O)O)c2ccccc21
InChIKey: KTWAOLHYZNAOLN-UHFFFAOYSA-N
Molecular formula: C11H10O3
Average molar mass: 190.19 g/mol

Overview

1,2,3,4-Tetrahydro-4-oxo-1-naphthoic acid is a naphthoic acid.

Names & identifiers

Preferred name: 1,2,3,4-Tetrahydro-4-oxo-1-naphthoic acid
IUPAC: 4-oxo-2,3-dihydro-1H-naphthalene-1-carboxylic acid
English name: 4-Oxo-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
Molecular formula: C11H10O3
Molecular weight: 190.2

Names & synonyms

3123-46-41,2,3,4-Tetrahydro-4-oxo-1-naphthoic acidUNII-0900C3T07ONSC-759280900C3T07O1-Naphthalenecarboxylic acid, 1,2,3,4-tetrahydro-4-oxo-NSC 759281-NAPHTHOIC ACID, 1,2,3,4-TETRAHYDRO-4-OXO-RefChem:713094-oxo-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid4-oxo-2,3-dihydro-1H-naphthalene-1-carboxylic acidMFCD00177946

Show more names

1,2,3,4-tetrahydro-4-oxo-1-naphthalenecarboxylic acid4-oxo-1,2,3,4-tetrahydro-1-naphthalenecarboxylic acid

4-Oxo-1,2,3,4-tetrahydro-[1]naphthoic acidOprea1_723969SCHEMBL3993010SCHEMBL67966574-oxotetralin-1-carboxylic acidCHEBI:79621KTWAOLHYZNAOLN-UHFFFAOYSA-NDAA12346

Database identifiers

CAS: 3123-46-4
PubChem CID: 253249
ChEBI: CHEBI:79621
UNII: 0900C3T07O
EC Number: 840-967-3
Nikkaji: J2.792.839K

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 54.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 14
Formal charge: 0
Complexity: 259

Physicochemical properties

Melting point: 93 · 93-95 °C
Boiling point: 379.9 · 379.9±41.0 °C(Predicted)
Density: 1.311 · 1.311±0.06 g/cm3(Predicted)
pka: 3.97 · 3.97±0.20(Predicted)
FDA UNII: 900 C3T07O · 0900C3T07O
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H335-H302-H315
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
HazardClass: IRRITANT

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_class: IRRITANT
Hazard statements: H319-H335-H302-H315
Precautionary statements: P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362