3-Iodotoluene - CAS 625-95-6

Name: 3-Iodotoluene
Brand: BOC Sciences
Rating: 5 (1 reviews)

Technical Data

IUPAC Name:	1-iodo-3-methylbenzene
Description:	3-Iodotoluene (CAS# 625-95-6) is a useful research chemical.
Molecular Weight:	218.03
Molecular Formula:	C7H7I
Canonical SMILES:	CC1=CC(=CC=C1)I
InChI:	InChI=1S/C7H7I/c1-6-3-2-4-7(8)5-6/h2-5H,1H3
InChI Key:	VLCPISYURGTGLP-UHFFFAOYSA-N
Boiling Point:	80-82 °C (10 mmHg)
Melting Point:	-27 °C
Purity:	95 %
Density:	1.698 g/cm³
Appearance:	Slightly yellow liquid.
Storage:	Keep away from heat, sparks, and flame. Keep away from sources of ignition. Keep container closed when not in use. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
MDL:	MFCD00001050
LogP:	2.59960

GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

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PMID	Publication Date	Title	Journal
21472936	20110509	Mizoroki-heck-type reaction mediated by potassium tert-butoxide	Angewandte Chemie (International ed. in English)
20078160	20100107	Spin-orbit ab initio investigation of photolysis of o-, m-, and p-iodotoluene	The Journal of chemical physics
19406410	20091113	Determination of thyreostats in urine and thyroid gland by ultra high performance liquid chromatography tandem mass spectrometry	Journal of chromatography. A
16640329	20060504	Orthogonal activation of the reengineered A3 adenosine receptor (neoceptor) using tailored nucleoside agonists	Journal of medicinal chemistry
15543530	20040101	Evaluation of automated nano-electrospray mass spectrometry in the determination of non-covalent protein-ligand complexes	Rapid communications in mass spectrometry : RCM

Complexity:	70.8
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	217.95925
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	0
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	217.95925
Rotatable Bond Count:	0
Topological Polar Surface Area:	0 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.5