2-(2-Bromoethyl)-1,3-dioxolane - CAS 18742-02-4

Name: 2-(2-Bromoethyl)-1,3-dioxolane
Brand: BOC Sciences
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Technical Data

IUPAC Name:	2-(2-bromoethyl)-1,3-dioxolane
Description:	2-(2-Bromoethyl)-1,3-dioxolane (CAS# 18742-02-4) is used in the synthesis of EGFR inhibitors. Also used in the synthesis of orally active agents of cancer and cell proliferation with quinoline substructures.
Molecular Weight:	181.03
Molecular Formula:	C5H9BrO2
Canonical SMILES:	C1COC(O1)CCBr
InChI:	InChI=1S/C5H9BrO2/c6-2-1-5-7-3-4-8-5/h5H,1-4H2
InChI Key:	GGZQLTVZPOGLCC-UHFFFAOYSA-N
Boiling Point:	68-70 °C (8 mmHg)
Purity:	> 90.0 % (GC)
Density:	1.542 g/cm³
Appearance:	Clear colorless to yellow or brown liquid
Storage:	2-8 °C
MDL:	MFCD00003216
LogP:	1.14430

GHS Hazard Statement:	H301 (76.92%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P310, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Danger

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CN-111875606-A	Purine compound obtained based on virtual docking and preparation method and application thereof	20200720
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Complexity:	61.4
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	179.97859
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	179.97859
Rotatable Bond Count:	2
Topological Polar Surface Area:	18.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1