2-Bromo-4-chlorotoluene - CAS 27139-97-5

Catalog:	BB019479
Product Name:	2-Bromo-4-chlorotoluene
CAS:	27139-97-5
Synonyms:	2-bromo-4-chloro-1-methylbenzene; 2-bromo-4-chloro-1-methylbenzene

Technical Data

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Computed Properties

IUPAC Name:	2-bromo-4-chloro-1-methylbenzene
Description:	2-Bromo-4-chlorotoluene (CAS# 27139-97-5) is a useful research chemical.
Molecular Weight:	205.48
Molecular Formula:	C7H6BrCl
Canonical SMILES:	CC1=C(C=C(C=C1)Cl)Br
InChI:	InChI=1S/C7H6BrCl/c1-5-2-3-6(9)4-7(5)8/h2-4H,1H3
InChI Key:	CSUUXPHPCXHYGY-UHFFFAOYSA-N
Boiling Point:	112 °C / 20 mmHg
Density:	1.535 g/cm³
MDL:	MFCD00060650
LogP:	3.41090

Publication Number	Title	Priority Date
CN-113292405-A	Preparation method of 2-bromo-4-chlorobenzaldehyde	20210601
CN-111253223-A	Triarylmethane derivatives with large steric hindrance and synthesis method thereof	20200320
WO-2021102896-A1	Organic compounds	20191129
WO-2021105261-A1	Trpm8 modulators	20191129
WO-2020243027-A1	Compounds, compositions, and methods of use	20190524

PMID	Publication Date	Title	Journal
21680229	20110901	Vibrational spectroscopic (FT-IR and FT-Raman), first-order hyperpolarizablity, HOMO, LUMO, NBO, Mulliken charges and structure determination of 2-bromo-4-chlorotoluene	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy

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GHS Hazard Statement:	H315 (97.83%): 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

Complexity:	94.9
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	203.93414
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	0
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	203.93414
Rotatable Bond Count:	0
Topological Polar Surface Area:	0 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	4.3