Methyl 4-methoxycarbonylbenzoylacetate - CAS 22027-52-7

Name: Methyl 4-methoxycarbonylbenzoylacetate
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB017301
Product Name:	Methyl 4-methoxycarbonylbenzoylacetate
CAS:	22027-52-7
Synonyms:	Benzenepropanoic acid, 4-(methoxycarbonyl)-β-oxo-, methyl ester; Benzoic acid, p-(carboxyacetyl)-, dimethyl ester; Methyl 4-(methoxycarbonyl)-β-oxobenzenepropanoate; 4-(2-Methoxycarbonyl-acetyl)-benzoic acid methyl ester; 4-Methoxycarbonylbenzoyl acetic acid methyl ester

Technical Data

IUPAC Name:	methyl 4-(3-methoxy-3-oxopropanoyl)benzoate
Molecular Weight:	236.22
Molecular Formula:	C12H12O5
Canonical SMILES:	COC(=O)CC(=O)C1=CC=C(C=C1)C(=O)OC
InChI:	InChI=1S/C12H12O5/c1-16-11(14)7-10(13)8-3-5-9(6-4-8)12(15)17-2/h3-6H,7H2,1-2H3
InChI Key:	PAGMDUGVIOXELP-UHFFFAOYSA-N
Boiling Point:	350.3±22.0°C at 760 Torr
Melting Point:	91°C
Density:	1.209±0.06 g/cm3
MDL:	MFCD00800637
LogP:	2.45120

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]; H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]; H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

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US-2020172532-A1	Heteroaryldihydropyrimidine derivatives and methods of treating hepatitis b infections	20170627
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Complexity:	302
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	236.06847348
Formal Charge:	0
Heavy Atom Count:	17
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	236.06847348
Rotatable Bond Count:	6
Topological Polar Surface Area:	69.7
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.5