2-Acetamidobenzyl Alcohol - CAS 20939-77-9

Catalog:	BB016445
Product Name:	2-Acetamidobenzyl Alcohol
CAS:	20939-77-9
Synonyms:	N-[2-(hydroxymethyl)phenyl]acetamide; N-[2-(hydroxymethyl)phenyl]acetamide

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Computed Properties

IUPAC Name:	N-[2-(hydroxymethyl)phenyl]acetamide
Description:	2-Acetamidobenzyl Alcohol (CAS# 20939-77-9) is a useful research chemical, a toluidine metabolite of urine.
Molecular Weight:	165.19
Molecular Formula:	C9H11NO2
Canonical SMILES:	CC(=O)NC1=CC=CC=C1CO
InChI:	InChI=1S/C9H11NO2/c1-7(12)10-9-5-3-2-4-8(9)6-11/h2-5,11H,6H2,1H3,(H,10,12)
InChI Key:	RQJHQXMAFMCVHL-UHFFFAOYSA-N
Boiling Point:	393.1 °C at 760 mmHg
Density:	1.211 g/cm³
LogP:	1.21030

Publication Number	Title	Priority Date
US-2013184462-A1	Method for predicting and modeling anti-psychotic activity using virtual screening model	20100930
JP-2011503165-A	Inhibitors of 17Î²-hydroxysteroid dehydrogenase	20071120
US-2010286204-A1	Compound capable of inhibiting 17-beta hydroxysteriod dehydrogenase	20071120
US-8558028-B2	Compound capable of inhibiting 17-beta hydroxysteriod dehydrogenase	20071120
EP-1880993-A1	Nitrogen-containing heterocyclic compound	20050419

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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:	159
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:	2
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	165.078978594
Rotatable Bond Count:	2
Topological Polar Surface Area:	49.3
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.2