6-Methoxy-1-naphthoic acid

HCID 4413708CAS 36112-61-5

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Basic information

Standard SMILES: COc1ccc2c(C(=O)O)cccc2c1
InChIKey: WRZAWKSSADRYTA-UHFFFAOYSA-N
Molecular formula: C12H10O3
Average molar mass: 202.21 g/mol
Monoisotopic mass: 202.06299418

Names & identifiers

Preferred name: 6-Methoxy-1-naphthoic acid
IUPAC: 6-methoxynaphthalene-1-carboxylic acid
English name: 6-METHOXY-1-NAPHTHOIC ACID
Molecular formula: C12H10O3
Molecular weight: 202.21

Names & synonyms

6-Methoxy-1-naphthoic acid36112-61-5DTXSID00403012RefChem:308704DTXCID603538676-methoxynaphthalene-1-carboxylic AcidMFCD000903316-methoxynaphthoic acid1-Naphthalenecarboxylic acid, 6-methoxy-6-methoxy-1-naphthalenecarboxylic acidSCHEMBL25102036-methoxynaphthalenecarboxylic acid

Show more names

Methoxy naphthoic acid6-Methoxy-1-naphthoicaci6-METHOXY-1-NAPHTHOIC ACID 6-6-Methoxy-5-iodo-1-cyanonapthaleneNaphthoic Acid Impurity 4 (2-Naphthoic Acid)

SCHEMBL31613816ALBB-025494SBB072323AKOS015961090AC-17616-methoxy-naphthalene-1-carboxylic acidDS-17191ST096314

Database identifiers

CAS: 36112-61-5
PubChem CID: 4413708
DTXSID: DTXSID00403012
EC Number: 985-020-6
Nikkaji: J2.307.283A

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 239

Physicochemical properties

Melting point: 180 · 180-180.5 °C
Boiling point: 403.3 · 403.3±18.0 °C(Predicted)
Density: 1.263 · 1.263±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 3.66 · 3.66±0.10(Predicted)
Appearance: Off-white to light yellow Solid
InChI: InChI=1S/C12H10O3/c1-15-9-5-6-10-8(7-9)3-2-4-11(10)12(13)14/h2-7H,1H3,(H,13,14)
InChIKey: WRZAWKSSADRYTA-UHFFFAOYSA-N
SMILES: C1(C(O)=O)=C2C(C=C(OC)C=C2)=CC=C1
CAS DataBase Reference: 36112 · 36112-61-5
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338

Safety & regulation

GHS classification

GHS Classification · 4 items

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications

Uses6-Methoxy-1-naphthoic Acid is used in preparation of trimethylbenzoyl chloride.

Preparation methods · 1 item

Preparation1) 3.0 mol of m-methoxytoluene, 0.063 mol of sodium, 0.042 mol of potassium, and 0.009 mol of naphthalene were added as promoters to a 500 mL flask equipped with a magnetic stirrer. After heating the flask at 110 °C during stirring to disperse the catalyst, 1,3-butadiene was added at a flow rate of 0.3 mol/h for 6 hours to promote the addition reaction. After the reaction was complete, water was added to deactivate and separate the catalyst. The resulting reaction mixture was analyzed by gas chromatography. The results showed that the yield of 5-(3-methoxyphenyl)-2-pentane was 79% relative to the consumed m-methoxytoluene.