Methyl 4-(Aminomethyl)benzoate - CAS 18469-52-8

Catalog:	BB014154
Product Name:	Methyl 4-(Aminomethyl)benzoate
CAS:	18469-52-8
Synonyms:	4-(aminomethyl)benzoic acid methyl ester; methyl 4-(aminomethyl)benzoate

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Computed Properties

IUPAC Name:	methyl 4-(aminomethyl)benzoate
Description:	Methyl 4-(Aminomethyl)benzoate (CAS# 18469-52-8) is a useful research chemical.
Molecular Weight:	165.19
Molecular Formula:	C9H11NO2
Canonical SMILES:	COC(=O)C1=CC=C(C=C1)CN
InChI:	InChI=1S/C9H11NO2/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-5H,6,10H2,1H3
InChI Key:	AQBJGAUQEJFPKZ-UHFFFAOYSA-N
Boiling Point:	278.7 °C at 760 mmHg
Density:	1.121 g/cm³
LogP:	2.43420

Publication Number	Title	Priority Date
CN-112851521-A	Method for preparing primary amine by catalytic reduction of nitrile compound with nano porous palladium catalyst	20201230
CN-110845425-A	Phthalazine derivative and preparation method and application thereof	20191107
US-2021070774-A1	Penam derivatives for treating bacterial infections	20190911
WO-2021048613-A2	Penam derivatives for treating bacterial infections	20190911
US-11040987-B2	Penam derivatives for treating bacterial infections	20190911

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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:	151
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	165.078978594
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	165.078978594
Rotatable Bond Count:	3
Topological Polar Surface Area:	52.3
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.2