7-Bromo-3,4-dihydro-2H-isoquinolin-1-one - CAS 891782-60-8

Catalog:	BB039363
Product Name:	7-Bromo-3,4-dihydro-2H-isoquinolin-1-one
CAS:	891782-60-8
Synonyms:	7-bromo-3,4-dihydro-2H-isoquinolin-1-one; 7-bromo-3,4-dihydro-2H-isoquinolin-1-one

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	7-bromo-3,4-dihydro-2H-isoquinolin-1-one
Description:	7-Bromo-3,4-dihydro-2H-isoquinolin-1-one (CAS# 891782-60-8) is a useful research chemical.
Molecular Weight:	226.07
Molecular Formula:	C9H8BrNO
Canonical SMILES:	C1CNC(=O)C2=C1C=CC(=C2)Br
InChI:	InChI=1S/C9H8BrNO/c10-7-2-1-6-3-4-11-9(12)8(6)5-7/h1-2,5H,3-4H2,(H,11,12)
InChI Key:	DRDDOAWCDDBYHZ-UHFFFAOYSA-N
Boiling Point:	438.4 °C at 760 mmHg
Purity:	95 %
Density:	1.559 g/cm³
Appearance:	Solid
MDL:	MFCD08437642
LogP:	2.06380

Publication Number	Title	Priority Date
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Related Functional Groups

Quinoline/Isoquinoline

[91092-92-1]
3-Carbomethoxy-1,2,3,4-tetrahydroisoquinoline-1,4-dione
[892874-65-6]
2,7-Dimethylquinoline-3-carboxylic acid ethyl ester
[77156-78-6]
4-Hydroxy-6-methoxyquinoline-3-carboxylic acid ethyl ester
[4965-34-8]
7-Bromo-2-methylquinoline
[1203578-65-7]
7-Bromo-2-phenylquinoline
[1245816-24-3]
8-(Tributylstannyl)isoquinoline

GHS Hazard Statement:	H302+H312+H332 (100%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]; 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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	195
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	224.97893
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	224.97893
Rotatable Bond Count:	0
Topological Polar Surface Area:	29.1
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.9