Methyl 1-naphthaleneacetate - CAS 2876-78-0

Catalog:	BB019942
Product Name:	Methyl 1-naphthaleneacetate
CAS:	2876-78-0
Synonyms:	methyl 2-naphthalen-1-ylacetate

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Computed Properties

IUPAC Name:	methyl 2-naphthalen-1-ylacetate
Description:	Methyl 1-naphthaleneacetate (CAS# 2876-78-0) is a useful research chemical.
Molecular Weight:	200.23
Molecular Formula:	C13H12O2
Canonical SMILES:	COC(=O)CC1=CC=CC2=CC=CC=C21
InChI:	InChI=1S/C13H12O2/c1-15-13(14)9-11-7-4-6-10-5-2-3-8-12(10)11/h2-8H,9H2,1H3
InChI Key:	YGGXZTQSGNFKPJ-UHFFFAOYSA-N
Boiling Point:	160-162 °C (5 mmHg)
Density:	1.142 g/cm³
Appearance:	Colorless liquid
LogP:	2.55530

Publication Number	Title	Priority Date
CN-113331193-A	Preparation method of pollution-free potato sprout inhibitor based on new hydrophobic material	20210603
CN-112430158-A	Preparation and application method of compound fertilizer matrix	20201216
CN-112273428-A	Storage and preservation method of onions	20201027
CN-112106829-A	Bud inhibition and preservation composite coating material for potatoes and bud inhibition and preservation method	20200923
CN-111615985-A	Cultivation process of garden flower seedlings	20200603

PMID	Publication Date	Title	Journal
21820351	20111101	FT-IR, FT-Raman, ab initio and DFT structural, vibrational frequency and HOMO-LUMO analysis of 1-naphthaleneacetic acid methyl ester	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P301+P312, P330, and P501
Signal Word:	Warning

Complexity:	225
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	200.083729621
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	200.083729621
Rotatable Bond Count:	3
Topological Polar Surface Area:	26.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.1