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1-Chloro-2-iodo-4-nitrobenzene

1-Chloro-2-iodo-4-nitrobenzene - CAS 74534-15-9

Catalog:	BB035106
Product Name:	1-Chloro-2-iodo-4-nitrobenzene
CAS:	74534-15-9
Synonyms:	1-chloro-2-iodo-4-nitrobenzene; 1-chloro-2-iodo-4-nitrobenzene

Technical Data

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Computed Properties

IUPAC Name:	1-chloro-2-iodo-4-nitrobenzene
Description:	1-Chloro-2-iodo-4-nitrobenzene (CAS# 74534-15-9) is an intermediate for Vismodegib (V674700) and Vismodegib-d4 (V674702), pharmaceuticals that target the hedgehog (Hh) pathway.
Molecular Weight:	283.45
Molecular Formula:	C6H3ClINO2
Canonical SMILES:	C1=CC(=C(C=C1[N+](=O)[O-])I)Cl
InChI:	InChI=1S/C6H3ClINO2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H
InChI Key:	LOQLBMYYBHCMJJ-UHFFFAOYSA-N
Boiling Point:	315.7 °C at 760 mmHg
Density:	2.094 g/cm³
MDL:	MFCD11521301
LogP:	3.37600

Publication Number	Title	Priority Date
CN-111909188-A	Compound, luminescent material and organic electroluminescent device	20200728
CN-111056994-A	Preparation method of vismodegib	20181016
CN-111056994-B	Preparation method of vismodegib	20181016
WO-2016186453-A1	Quinoline derivatives as bromodomain inhibitors	20150520
CN-103254124-A	N-[4-chloro-3-(pyridinyl-2-radical)phenyl]-2-chloro-4(methylsulfonyl)-benzamide derivative and application thereof	20130423

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	161
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	282.88970
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	282.88970
Rotatable Bond Count:	0
Topological Polar Surface Area:	45.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.6