1-Bromo-4-fluorobenzene - CAS 460-00-4

Catalog:	BB026049
Product Name:	1-Bromo-4-fluorobenzene
CAS:	460-00-4
Synonyms:	1-bromo-4-fluorobenzene

Technical Data

Safety and Hazards

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Literatures

Computed Properties

IUPAC Name:	1-bromo-4-fluorobenzene
Description:	1-Bromo-4-fluorobenzene (CAS# 460-00-4) is a dihalogenated benzene used in the preparation of pharmaceutical compounds such as atypical antipsychotic agents.
Molecular Weight:	175.00
Molecular Formula:	C6H4BrF
Canonical SMILES:	C1=CC(=CC=C1F)Br
InChI:	InChI=1S/C6H4BrF/c7-5-1-3-6(8)4-2-5/h1-4H
InChI Key:	AITNMTXHTIIIBB-UHFFFAOYSA-N
Boiling Point:	151-153 °C
Melting Point:	-16 °C
Flash Point:	140 °F
Purity:	> 98.0 % (GC)
Density:	1.593 g/cm³
Appearance:	Colorless liquid.
Storage:	0-6 °C
MDL:	MFCD00000342
LogP:	2.58820
Vapor Pressure:	2.84 [mmHg]

Publication Number	Title	Priority Date
CN-113484454-A	Headspace/gas chromatography method for volatile petroleum hydrocarbon in water	20210721
CN-113358798-A	Method for detecting heterocyclic odor substances by thermal desorption-gas chromatography mass spectrometry	20210716
CN-113480393-A	Method for preparing functionalized polysubstituted aromatic hydrocarbon through series reaction	20210616
CN-113072518-A	Dibenzo azepine derivative and preparation method thereof	20210406
CN-112964801-A	Method for detecting volatile organic compounds in sanitary towel	20210208

PMID	Publication Date	Title	Journal
21428615	20110321	Relativistic multireference calculation of photodissociation of o-, m-, and p-bromofluorobenzene	The Journal of chemical physics
20948946	20100801	Evaporative gasoline emissions and asthma symptoms	International journal of environmental research and public health
20058920	20100203	Mechanistic duality in palladium-catalyzed cross-coupling reactions of aryldimethylsilanolates. intermediacy of an 8-Si-4 arylpalladium(II) silanolate	Journal of the American Chemical Society
19658380	20091126	Identifying reactive intermediates in the Ullmann coupling reaction by scanning tunneling microscopy and spectroscopy	The journal of physical chemistry. A
19916599	20091114	A photoelectron and double photoionization study of the valence electronic structure of 1,4-bromofluorobenzene	The Journal of chemical physics

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GHS Hazard Statement:	H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]; H302 (34.18%): Harmful if swallowed [Warning Acute toxicity, oral]; H312 (34.18%): Harmful in contact with skin [Warning Acute toxicity, dermal]; H315 (67.09%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (79.11%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H332 (91.14%): Harmful if inhaled [Warning Acute toxicity, inhalation]; H335 (99.37%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]; H336 (16.46%): May cause drowsiness or dizziness [Warning Specific target organ toxicity, single exposure; Narcotic effects]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501
Signal Word:	Warning

Complexity:	66.9
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	173.94804
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	173.94804
Rotatable Bond Count:	0
Topological Polar Surface Area:	0
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.2