N-Boc-2-bromopyrrole - CAS 117657-37-1

Catalog:	BB043199
Product Name:	N-Boc-2-bromopyrrole
CAS:	117657-37-1
Synonyms:	Tert-Butyl 2-bromo-1H-pyrrole-1-carboxylate; 1H-Pyrrole-1-carboxylic acid, 2-bromo-, 1,1-dimethylethyl ester; 2-Bromo-1H-pyrrole-1-carboxylic Acid 1,1-Dimethylethyl Ester

Technical Data

Safety and Hazards

Computed Properties

IUPAC Name:	tert-butyl 2-bromopyrrole-1-carboxylate
Description:	N-Boc-2-bromopyrrole (CAS# 117657-37-1 ) is a useful research chemical.
Molecular Weight:	246.10
Molecular Formula:	C9H12BrNO2
Canonical SMILES:	CC(C)(C)OC(=O)N1C=CC=C1Br
InChI:	InChI=1S/C9H12BrNO2/c1-9(2,3)13-8(12)11-6-4-5-7(11)10/h4-6H,1-3H3
InChI Key:	HMQSOVFFDHSOMX-UHFFFAOYSA-N
Purity:	95 %
Appearance:	Light yellow oil

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Halides

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Pyrroles

[1375064-62-2]
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[473401-82-0]
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[2973-17-3]
N-Allylmaleimide
[68471-57-8]
N-Benzyloxycarbonyl-2,3-dihydropyrrole

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]; H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]; H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]; 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:	200
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	245.00514
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	245.00514
Rotatable Bond Count:	2
Topological Polar Surface Area:	31.2
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3