5-Methylisoindolin-1-one - CAS 65399-03-3

Catalog:	BB044564
Product Name:	5-Methylisoindolin-1-one
CAS:	65399-03-3
Synonyms:	5-Methyl-1-isoindolinone; 1H-Isoindol-1-one, 2,3-dihydro-5-methyl-

Technical Data

Safety and Hazards

Computed Properties

IUPAC Name:	5-methyl-2,3-dihydroisoindol-1-one
Description:	5-Methylisoindolin-1-one (CAS# 65399-03-3 ) is a useful research chemical.
Molecular Weight:	147.17
Molecular Formula:	C9H9NO
Canonical SMILES:	CC1=CC2=C(C=C1)C(=O)NC2
InChI:	InChI=1S/C9H9NO/c1-6-2-3-8-7(4-6)5-10-9(8)11/h2-4H,5H2,1H3,(H,10,11)
InChI Key:	AHKBMKCIJLCNIH-UHFFFAOYSA-N
Boiling Point:	397.2±42.0 °C at 760 mmHg
Purity:	≥ 95 % by HPLC
Density:	1.155±0.06 g/cm³ at 20 °C, 760 Torr

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]; 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	178
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	147.068413911
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	147.068413911
Rotatable Bond Count:	0
Topological Polar Surface Area:	29.1
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.1