1-Naphthoic acid
Basic information
- CAS
1320-04-3- Standard SMILES
O=C(O)c1cccc2ccccc12- InChIKey
LNETULKMXZVUST-UHFFFAOYSA-N- Molecular formula
- C11H8O2
- Average molar mass
- 172.18 g/mol
- Monoisotopic mass
- 172.05242949
Overview
1-naphthoic acid is a naphthoic acid carrying a carboxy group at position 1. It has a role as a fungal xenobiotic metabolite and a bacterial xenobiotic metabolite. It is a conjugate acid of a 1-naphthoate.
Names & identifiers
- Preferred name
- 1-Naphthoic acid
- IUPAC
- naphthalene-1-carboxylic acid
- English name
- 1-Naphthoic acid
- Molecular formula
- C11H8O2
- Molecular weight
- 172.18
Names & synonyms
1-NAPHTHOIC ACID86-55-51-Naphthalenecarboxylic acidnaphthalene-1-carboxylic acidalpha-Naphthoic acid1-Carboxynaphthalene2NIV4O66BHCHEBI:36466NSC-37569DTXSID50861668RefChem:76530DTXCID90810559
Show more names
NSC 375691-naphthoic1-phthoic acid1-Naphthoesure1-NAPTHOIC ACID1-Naphtoic Acida-naphthoic acid
201-681-9NAPHTHOIC ACIDNaphthalenecarboxylic acidCarboxynaphthalenealpha-Naphthylcarboxylic acid.alpha.-Naphthoic acidMFCD000040071320-04-3
Database identifiers
- CAS
1320-04-3、86-55-5- PubChem CID
- 6847
- DTXSID
DTXSID50861668- ChEMBL
CHEMBL1160- ChEBI
CHEBI:36466- UNII
- 2NIV4O66BH
- EC Number
- 201-681-9
- Nikkaji
- J10.616J
Properties
Computed structural properties
- XLogP
- 3.1
- 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 Classes
Other Classes -> Naphthoic Acids
Industrial compound
DrugsPharmaceuticals -> Metabolite of Terbinafine
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
PesticidesEnvironmental transformation -> Pesticide transformation products (metabolite, successor)
LogP2.78
Physical DescriptionSolid; [Merck Index] Off-white or beige powder; [Alfa Aesar MSDS]
Physicochemical properties
- Melting point
- 157 · 157-160 °C (lit.)
- Boiling point
- 300 °C · 300 °C (lit.)
- Density
- 1.398 · 1.398
- refractive index
- 1.46 · 1.4600 (estimate)
- Flash point
- 195 °C · 195°C
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 77 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: 1-Naphthalenecarboxylic acid
1-Naphthalenecarboxylic acid: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryA moderate skin and mucous membrane irritant; [Merck Index] A skin and strong eye irritant; [Alfa Aesar MSDS]
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- QL0960000
- hs_code
- 29163900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36-24/25-37
Chemistry & industry
Pharmacology
Metabolism/Metabolites1-Naphthoic acid is a known human metabolite of 1-Naphtaldehyde.
Uses & manufacturing
Use ClassificationEnvironmental transformation -> Pesticide transformation products (metabolite, successor)
General Manufacturing Information1-Naphthalenecarboxylic acid: ACTIVE
Applications
Uses1-Naphthoic acid is used as an intermediate for the synthesis of pharmaceuticals, photochemicals, plant growth hormones, dyes and other organic compounds.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
124 records
Compound notes
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