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4-Bromo-3-chlorobenzotrifluoride

4-Bromo-3-chlorobenzotrifluoride - CAS 402-04-0

Catalog:	BB024366
Product Name:	4-Bromo-3-chlorobenzotrifluoride
CAS:	402-04-0
Synonyms:	1-bromo-2-chloro-4-(trifluoromethyl)benzene; 1-bromo-2-chloro-4-(trifluoromethyl)benzene

Technical Data

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Computed Properties

IUPAC Name:	1-bromo-2-chloro-4-(trifluoromethyl)benzene
Description:	4-Bromo-3-chlorobenzotrifluoride (CAS# 402-04-0) is a useful research chemical.
Molecular Weight:	259.45
Molecular Formula:	C7H3BrClF3
Canonical SMILES:	C1=CC(=C(C=C1C(F)(F)F)Cl)Br
InChI:	InChI=1S/C7H3BrClF3/c8-5-2-1-4(3-6(5)9)7(10,11)12/h1-3H
InChI Key:	RVTIHGGJJMXISV-UHFFFAOYSA-N
Boiling Point:	211.3 °C at 760 mmHg
Density:	1.717 g/cm³
MDL:	MFCD00673985
LogP:	4.12130

Publication Number	Title	Priority Date
CN-112409223-A	Amide compounds and medical application thereof as STING inhibitor	20191012
WO-2021068950-A1	Amide compound and medical use thereof as sting inhibitor	20191012
US-2020308190-A1	Heterocyclic compounds as monoacylglycerol lipase inhibitors	20180813
US-2021277020-A1	Heterocyclic compounds as monoacylglycerol lipase inhibitors	20180813
TW-201927782-A	a diaryl substituted 6,5-fused ring compound as a C5aR inhibitor	20171222

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning 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+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	159
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	257.90587
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	257.90587
Rotatable Bond Count:	0
Topological Polar Surface Area:	0
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	4.1