3-Bromothiobenzamide - CAS 2227-62-5

Catalog:	BB017491
Product Name:	3-Bromothiobenzamide
CAS:	2227-62-5
Synonyms:	3-bromobenzenecarbothioamide

Technical Data

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Computed Properties

IUPAC Name:	3-bromobenzenecarbothioamide
Description:	3-Bromothiobenzamide (CAS# 2227-62-5) is a useful research chemical.
Molecular Weight:	216.10
Molecular Formula:	C7H6BrNS
Canonical SMILES:	C1=CC(=CC(=C1)Br)C(=S)N
InChI:	InChI=1S/C7H6BrNS/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H2,9,10)
InChI Key:	YCFFEUUASMKLDX-UHFFFAOYSA-N
Boiling Point:	308.1 °C at 760 mmHg
Purity:	98+ %
Density:	1.634 g/cm³
MDL:	MFCD04973313
LogP:	2.78360

Publication Number	Title	Priority Date
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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P272, P280, P301+P312, P302+P352, P321, P330, P333+P313, P363, and P501
Signal Word:	Warning

Complexity:	138
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	214.94043
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	214.94043
Rotatable Bond Count:	1
Topological Polar Surface Area:	58.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.2