1-Benzyl-3-bromopyrrolidine - CAS 38042-74-9

Catalog:	BB023505
Product Name:	1-Benzyl-3-bromopyrrolidine
CAS:	38042-74-9
Synonyms:	3-bromo-1-(phenylmethyl)pyrrolidine; 1-benzyl-3-bromopyrrolidine

Technical Data

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Computed Properties

IUPAC Name:	1-benzyl-3-bromopyrrolidine
Description:	1-Benzyl-3-bromopyrrolidine (CAS# 38042-74-9) is a useful research chemical.
Molecular Weight:	240.14
Molecular Formula:	C11H14BrN
Canonical SMILES:	C1CN(CC1Br)CC2=CC=CC=C2
InChI:	InChI=1S/C11H14BrN/c12-11-6-7-13(9-11)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2
InChI Key:	VOXJTPBOJBQGSL-UHFFFAOYSA-N
Boiling Point:	281.796 °C at 760 mmHg
Density:	1.393 g/cm³
LogP:	2.59370

Publication Number	Title	Priority Date
EP-0299663-A2	Antihistaminic aromatic tetrahydroazepinones (and thiones)	19870713
US-4746657-A	Fused aromatic tetrahydroazepinones (and thiones)	19870713
CA-1247093-A1	N-Â¬(amino)alkyl\|-1-pyrrolidine, 1-piperidine and 1-homopiperidine-carboxamides (and thiocarboxamides) with sulfur linked substitution in the 2, 3 or 4- position	19840410
EP-0160436-A2	N-[(Amino)Alkyl]-1-pyrrolidine, 1-piperidine and 1-homopiperidinecarboxamides (and thiocarboxamides) with sulphur linked substitution in the 2, 3 or 4-position	19840410
US-4593102-A	N-[(amino)alkyl]-1-pyrrolidine, 1-piperidine and 1-homopiperidinecarboxamides (and thiocarboxamides) with sulfur linked substitution in the 2, 3 or 4-position	19840410

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H318 (100%): Causes serious eye damage [Danger 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+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	154
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	239.03096
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	239.03096
Rotatable Bond Count:	2
Topological Polar Surface Area:	3.2
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	2.7