2-Naphthoic acid
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Basic information
- CAS
93-09-4- Standard SMILES
O=C(O)c1ccc2ccccc2c1- InChIKey
UOBYKYZJUGYBDK-UHFFFAOYSA-N- Molecular formula
- C11H8O2
- Average molar mass
- 172.18 g/mol
- Monoisotopic mass
- 172.05242949
Overview
2-naphthoic acid is a naphthoic acid that is naphthalene carrying a carboxy group at position 2. It has a role as a mouse metabolite and a xenobiotic metabolite. It is a conjugate acid of a 2-naphthoate.
Names & identifiers
- Preferred name
- 2-Naphthoic acid
- IUPAC
- naphthalene-2-carboxylic acid
- English name
- 2-Naphthoic acid
- Molecular formula
- C11H8O2
- Molecular weight
- 172.18
Names & synonyms
2-Naphthoic acid93-09-42-Naphthalenecarboxylic acidNAPHTHALENE-2-CARBOXYLIC ACIDIsonaphthoic acidbeta-Naphthoic acidQLG01V0W2LNSC-59901DTXSID1059078CHEBI:36106RefChem:477100DTXCID2048828
Show more names
2-naphthoicnaphthalene-2-carboxylate0/4/932-maythicacid2-phthoic acid2-NAPHTOIC ACIDB-NAPHTHOIC ACID3-Naphthoic acid
202-217-82-Carboxynaphthalene2-Maythic acidNaphthalene-beta-carboxylic acidMFCD00004101.beta.-Naphthoic acid2-naphthylcarboxylic acid2-napthoic acid
Database identifiers
- CAS
93-09-4- PubChem CID
- 7123
- DTXSID
DTXSID1059078- ChEMBL
CHEMBL114648- ChEBI
CHEBI:36106- UNII
- QLG01V0W2L
- EC Number
- 202-217-8
- Nikkaji
- J10.599F
Properties
Computed structural propertiesFilling in
- XLogP
- 3.3
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 200
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Naphthoic Acids
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP3.1
Flash Point205 °C
Physical DescriptionCrystals from 95% alcohol; [Merck Index] Colorless solid, almost insoluble in water; [MSDSonline]
Dissociation Constants4.18
Physicochemical properties
- Melting point
- 185 · 185-187 °C(lit.)
- Boiling point
- 300 °C · 300 °C
- Density
- 1.08 · 1.08
- refractive index
- 1.552 · 1.5520 (estimate)
- Flash point
- 205 °C · 205 °C
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- alcohol: soluble
- form
- Powder
- pka
- 4.17 · 4.17(at 25℃)
- color
- White to beige
- PH
- 4.5 · 4.5 (H2O, 20℃)
- Water Solubility
- 0.5 g/L · <0.5 g/L (20 C)
- Merck
- 14 · 14,6382
- BRN
- 972039 · 972039
- InChI
- 1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)
- InChIKey
- UOBYKYZJUGYBDK-UHFFFAOYSA-N
- SMILES
- OC(=O)c1ccc2ccccc2c1
- CAS DataBase Reference
- 93 · 93-09-4(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 1 V0W2L · QLG01V0W2L
- NIST Chemistry Reference
- 2 · 2-Naphthalenecarboxylic acid(93-09-4)
- EPA Substance Registry System
- 2 · 2-Naphthalenecarboxylic acid (93-09-4)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 335 · H335-H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36-24/25-36/373/39
- WGK Germany
- 2 · 2
- RTECS
- 1050000 · QL1050000
- TSCA
- TSCA listed
- HS Code
- 29163900 · 29163900
- Storage Class
- 13 · 13 - Non Combustible Solids
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 49 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: 2-Naphthalenecarboxylic acid
2-Naphthalenecarboxylic acid: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryModerate skin and mucous membrane irritant; [Merck Index] See 3-Hydroxy-2-naphthalenecarboxylic acid.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- QL1050000
- hs_code
- 29163900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36-24/25-36/373/39
- Storage Class
- 13 - Non Combustible Solids
- Hazard statements
- H335-H315-H319
- Precautionary statements
- P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Uses & manufacturing
General Manufacturing Information2-Naphthalenecarboxylic acid: ACTIVE
Applications
Uses2-Naphthoic acid is an unprotected acid undergoes lithiation, e.g. with s-BuLi, by stereospecific 1,4-addition, providing a facile route to 1,2,2-trisubstituted 1,2-dihydronaphthalenes. It is also used as an intermediate in organic synthesis. The fluorescence spectra and electronic absorption of 2-naphthoic acid was studied.
General Description2-Naphthoic acid (NPA) is a noncompetitive N-methyl-D-aspartate (NMDA) receptor inhibitor. The fluorescence spectra and electronic absorption of 2-naphthoic acid was studied.
Upstream & downstream products
Upstream raw materials
Downstream products
Additional notes
DefinitionChEBI: 2-naphthoic acid is a naphthoic acid that is naphthalene carrying a carboxy group at position 2. It has a role as a xenobiotic metabolite and a mouse metabolite. It is a conjugate acid of a 2-naphthoate.
Related reactions
146 records
Compound notes
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