Succinic Acid Monobenzyl Ester - CAS 103-40-2

Catalog:	BB001105
Product Name:	Succinic Acid Monobenzyl Ester
CAS:	103-40-2
Synonyms:	4-oxo-4-phenylmethoxybutanoic acid; 4-oxo-4-phenylmethoxybutanoic acid

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Computed Properties

IUPAC Name:	4-oxo-4-phenylmethoxybutanoic acid
Description:	Succinic Acid Monobenzyl Ester (CAS# 103-40-2) is a useful research chemical.
Molecular Weight:	208.21
Molecular Formula:	C11H12O4
Canonical SMILES:	C1=CC=C(C=C1)COC(=O)CCC(=O)O
InChI:	InChI=1S/C11H12O4/c12-10(13)6-7-11(14)15-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)
InChI Key:	UGUBQKZSNQWWEV-UHFFFAOYSA-N
Boiling Point:	368.5 °C at 760 mmHg
Purity:	98%
Density:	1.225 g/cm³
Appearance:	White Solid
LogP:	1.59460

Publication Number	Title	Priority Date
WO-2021118827-A1	Visible-light mediated organophotoredox catalytic deuteration of aromatic and aliphatic aldehydes	20191211
US-2021054009-A1	Treprostinil prodrugs	20190823
WO-2021041320-A1	Treprostinil prodrugs	20190823
WO-2021031997-A1	Dihydropyrimidine derivative and use thereof	20190816
WO-2021021535-A1	Glucose-responsive insulin conjugates	20190730

PMID	Publication Date	Title	Journal
22040260	20120301	Methanogenic toluene metabolism: community structure and intermediates	Environmental microbiology
20525216	20100602	An interaction-motif-based scoring function for protein-ligand docking	BMC bioinformatics
18356559	20080501	Distinct roles for angiotensin-converting enzyme 2 and carboxypeptidase A in the processing of angiotensins within the murine heart	Experimental physiology
16246458	20051201	Analysis of anaerobic BTX biodegradation in a subarctic aquifer using isotopes and benzylsuccinates	Journal of contaminant hydrology
15127183	20040601	Degradation of o-xylene and m-xylene by a novel sulfate-reducer belonging to the genus Desulfotomaculum	Archives of microbiology

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	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
Signal Word:	Warning

Complexity:	219
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	208.07355886
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	208.07355886
Rotatable Bond Count:	6
Topological Polar Surface Area:	63.6
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.4