CAS 13041-62-8 4-Methoxynaphthalene-1-carboxylic acid (HCID 765380)

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Basic information

CAS: 13041-62-8
Standard SMILES: COc1ccc(C(=O)O)c2ccccc12
InChIKey: WRQHSQDGYYDRMX-UHFFFAOYSA-N
Molecular formula: C12H10O3
Average molar mass: 202.21 g/mol
Monoisotopic mass: 202.06299418

Names & identifiers

Preferred name: 4-Methoxynaphthalene-1-carboxylic acid
IUPAC: 4-methoxynaphthalene-1-carboxylic acid
English name: 4-methoxynaphthalene-1-carboxylate
Molecular formula: C12H10O3
Molecular weight: 202.21

Names & synonyms

4-methoxynaphthalene-1-carboxylic acid4-methoxy-1-Naphthalenecarboxylic acidRefChem:524788802-991-24-methoxy-1-naphthoic acid13041-62-81-Naphthalenecarboxylic acid, 4-methoxy-4-Methoxy-naphthalene-1-carboxylic acidMFCD02575372Oprea1_360888CS-W015513SY046811

Show more names

4-Methoxy-α-naphthoic Acid4-Methoxy-1-naphthoic acid 97%4-methoxynaphthalene-1-carboxylate4-Methoxy-naphthalen-1-carboxylic acid1-Naphthalenecarboxylicacid, 4-methoxy-4-Methoxynaphthalene-1-carboxylicacid,98%4-methoxy-1-naphthoic acid(SALTDATA: FREE)

M2763SR-01000312085SR-01000312085-14-methoxynaphthalenecarboxylic acid4-Methoxy-1-naphthalenecarboxylic Acid; 4-Methoxy-1-naphthoic Acid; 4-Methoxy-alpha-naphthoic AcidAM200203864-methoxy-1-naphthoicacidOprea1_258144

Database identifiers

CAS: 13041-62-8
PubChem CID: 765380

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: 243 · 243-247 °C
Boiling point: 388.7 · 388.7±15.0 °C(Predicted)
Density: 1.263 · 1.263±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: DMSO (Slightly), Methanol (Slightly)
pka: 4.22 · 4.22±0.10(Predicted)
form: Crystalline Solid
color: Off-white
Water Solubility: Soluble in DMSO and chloroform. Slightly soluble in water.
InChI: 1S/C12H10O3/c1-15-11-7-6-10(12(13)14)8-4-2-3-5-9(8)11/h2-7H,1H3,(H,13,14)
InChIKey: WRQHSQDGYYDRMX-UHFFFAOYSA-N
SMILES: COc1ccc(C(O)=O)c2ccccc12
UNSPSC Code: 12352106 · 12352106
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (95.2%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (95.2%)

Safety data

wgk: 3
hs_code: 2918999090
risk_code: 36-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 26
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H319
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2
Precautionary statements: P305+P351+P338

Chemistry & industry

Applications

Uses4-methoxynaphthalene-1-carboxylate can be used in the preparation of α-aryl/pyridinyl ethanolamines as selective β3 adrenergic receptor agonists.