1-Bromo-4-fluorobenzene

HCID 9993CAS 460-00-4

Basic information

Standard SMILES
Fc1ccc(Br)cc1
InChIKey
AITNMTXHTIIIBB-UHFFFAOYSA-N
Molecular formula
C6H4BrF
Average molar mass
175 g/mol
Monoisotopic mass
173.94804

Names & identifiers

Preferred name
1-Bromo-4-fluorobenzene
IUPAC
1-bromo-4-fluorobenzene
English name
4-Bromofluorobenzene
Molecular formula
C6H4BrF
Molecular weight
175

Names & synonyms

1-Bromo-4-fluorobenzene4-Bromofluorobenzene460-00-44-Fluorobromobenzenep-Bromofluorobenzenep-Fluorobromobenzene4-Fluorophenyl bromideBenzene, 1-bromo-4-fluoro-1-Fluoro-4-bromobenzene4-Fluoro-1-bromobenzenep-Fluorophenyl bromide4-bromo-1-fluorobenzene
Show more names
BFBPBFB4-BROMO FLUORO BENZENPARA FLUORO BROMO BENZENEnsc10268p-BrF-Ph
MFCD00000342NSC 10268DTXSID4027153A7ZH69I3KH1-bromanyl-4-fluoranyl-benzeneNSC-9460NSC-10268DTXCID607153

Database identifiers

CAS
460-00-4
PubChem CID
9993
DTXSID
DTXSID4027153
ChEMBL
CHEMBL1876826
ChEBI
CHEBI:141551
UNII
A7ZH69I3KH
EC Number
207-300-2
Nikkaji
J37.677I

Properties

Computed structural properties

XLogP
3.2
Topological polar surface area
0 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
1
Rotatable bonds
0
Heavy atoms
8

Experimental & physicochemical properties

Density · 2 items

1.4946 at 68 °F (NTP, 1992) - Denser than water; will sink

1.593 @ 15°C

Flash Point140 °F (NTP, 1992)
Boiling Point · 2 items

306 °F at 764 mmHg (NTP, 1992)

151.5 °C @760 [mm Hg]

Melting Point · 2 items

18 °F (NTP, 1992)

-17.4 °C

Vapor Pressure2.84 [mmHg]
Physical Description · 2 items

1-bromo-4-fluorobenzene is a colorless liquid. (NTP, 1992)

Colorless to slightly yellow liquid; [NTP] Colorless liquid with an aromatic odor; [Alfa Aesar MSDS]

Physicochemical properties

Melting point
16 °C · −16 °C(lit.)
Boiling point
150 °C · 150 °C(lit.)
Density
1.593 g/mL · 1.593 g/mL at 25 °C(lit.)
vapor pressure
4.99 hPa · 4.99hPa at 25℃
refractive index
20 · n20/D 1.527(lit.)
Flash point
140 °F · 140 °F

Safety & regulation

GHS classification

GHS Classification · 6 items

This chemical does not meet GHS hazard criteria for 1.2% (2 of 161) of reports.

Warning

H226 (98.8%): Flammable liquid and vapor [Warning Flammable liquids];H302 (33.5%): Harmful if swallowed [Warning Acute toxicity, oral];H312 (33.5%): Harmful in contact with skin [Warning Acute toxicity, dermal];H315 (66.5%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (78.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H332 (89.4%): Harmful if inhaled [Warning Acute toxicity, inhalation];H335 (64.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 (click each P-code to see the statement)

Aggregated GHS information provided per 161 reports by companies from 16 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 2 of 161 reports by companies.;There are 15 notifications provided by 159 of 161 reports by companies with hazard statement code(s).;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Regulatory Information · 4 items

Chemical: Benzene, 1-bromo-4-fluoro-

SP - indicates a substance that is identified in a proposed Significant New Use Rule.

Status: Active Update: 17-04-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/10621;Status: Cease Manufacture Update: 05-12-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/18618

1-Bromo-4-fluorobenzene: Does not have an individual approval but may be used under an appropriate group standard

DOT LabelFlammable Liquid
Fire Hazards · 1 item

Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:;HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames. Vapors may form explosive mixtures with air. Vapors may travel to source of ignition and flash back. Most vapors are heavier than air. They will spread along the ground and collect in low or confined areas (sewers, basements, tanks, etc.). Vapor explosion hazard indoors, outdoors or in sewers. Those substances designated with a (P) may polymerize explosively when heated or involved in a fire. Runoff to sewer may create fire or explosion hazard. Containers may explode when heated. Many liquids will float on water. Substance may be transported hot. For hybrid vehicles, ERG Guide 147 (lithium ion or sodium ion batteries) or ERG Guide 138 (sodium batteries) should also be consulted. If molten aluminum is involved, refer to ERG Guide 169. (ERG, 2024)

Health HazardsACUTE/CHRONIC HAZARDS: Irritant. (NTP, 1992)
Hazards Summary · 1 item

A skin and eye irritant in rabbits; A mild skin sensitizer in guinea pigs (20% sensitization rate in the Magnusson and Kligman test); Acute oral and inhalation studies of rats produced tremor, changes in motor activity, ataxia, and/or dyspnea; Structurally similar compounds are hepatotoxins and animal carcinogens; [NTP] A mild skin and strong eye irritant; Harmful by inhalation; [Alfa Aesar MSDS] See p-Dichlorobenzene.

Reactive GroupAryl Halides

Safety & protection

Fire FightingTo extinguish a fire involving this chemical you may use a dry chemical, carbon dioxide, foam or halon extinguisher; a water spray may also be used. (NTP, 1992)
First Aid · 1 item

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.;SKIN: IMMEDIATELY flood affected skin with water while removing and isolating all contaminated clothing. Gently wash all affected skin areas thoroughly with soap and water. If symptoms such as redness or irritation develop, IMMEDIATELY call a physician and be prepared to transport the victim to a hospital for treatment.;INHALATION: IMMEDIATELY leave the contaminated area; take deep breaths of fresh air. If symptoms (such as wheezing, coughing, shortness of breath, or burning in the mouth, throat, or chest) develop, call a physician and be prepared to transport the victim to a hospital. Provide proper respiratory protection to rescuers entering an unknown atmosphere. Whenever possible, Self-Contained Breathing Apparatus (SCBA) should be used; if not available, use a level of protection greater than or equal to that advised under Protective Clothing.;INGESTION: DO NOT INDUCE VOMITING. If the victim is conscious and not convulsing, give 1 or 2 glasses of water to dilute the chemical and IMMEDIATELY call a hospital or poison control center. Be prepared to transport the victim to a hospital if advised by a physician. If the victim is convulsing or unconscious, do not give anything by mouth, ensure that the victim's airway is open and lay the victim on his/her side with the head lower than the body. DO NOT INDUCE VOMITING. IMMEDIATELY transport the victim to a hospital. (NTP, 1992)

Nonfire Spill Response · 1 item

SMALL SPILLS AND LEAKAGE: If you spill this chemical, use absorbent paper to pick up all liquid spill material. Your contaminated clothing and absorbent paper should be sealed in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with alcohol followed by washing with a strong soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.;STORAGE PRECAUTIONS: You should store this material in a refrigerator. (NTP, 1992)

Isolation and Evacuation · 1 item

Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:;IMMEDIATE PRECAUTIONARY MEASURE: Isolate spill or leak area for at least 50 meters (150 feet) in all directions.;LARGE SPILL: Consider initial downwind evacuation for at least 300 meters (1000 feet).;FIRE: If tank, rail tank car or highway tank is involved in a fire, ISOLATE for 800 meters (1/2 mile) in all directions; also, consider initial evacuation for 800 meters (1/2 mile) in all directions. (ERG, 2024)

Protective Action Criteria (PAC) · 3 items

12 [mg/m3]

130 [mg/m3]

790 [mg/m3]

Personal Protective Equipment (PPE) · 1 item

RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter.;RECOMMENDED GLOVE MATERIALS: Permeation data indicate that butyl rubber gloves may provide protection to contact with this compound. Butyl rubber over latex gloves is recommended. However, if this chemical makes direct contact with your gloves, or if a tear, hole or puncture develops, remove them at once. (NTP, 1992)

Toxicology

Adverse Effects · 1 item

Occupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation.;Skin Sensitizer - An agent that can induce an allergic reaction in the skin.

Toxicity DataLC50 (rat) = 18,000 mg/m3/4hr
RAIS Toxicity Values · 6 items

0.03

SCREEN Current

0.0003

SCREEN Current

0.003

PPRTV Current

EPA Provisional Peer-Reviewed Toxicity Values · 4 items

p-Bromofluorobenzene

PDF Document

Inadequate information to assess carcinogenic potential

2017

Hazard Quotient Level 0.1 or Cancer Risk Level 1E-06 · 6 items

2.30e+01

3.50e+02

4.60e+00

1.00e+01

4.40e-03

3.00e-04

Hazard Quotient Level 3 or Cancer Risk Level 1E-04 · 6 items

7.00e+01

1.10e+03

1.40e+01

1.00e+01

3.00e-04

Volatile

Regulatory information

Regulatory Information · 4 items

Chemical: Benzene, 1-bromo-4-fluoro-

SP - indicates a substance that is identified in a proposed Significant New Use Rule.

Status: Active Update: 17-04-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/10621;Status: Cease Manufacture Update: 05-12-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/18618

1-Bromo-4-fluorobenzene: Does not have an individual approval but may be used under an appropriate group standard

Safety data

PPE
Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk
1
tsca
TSCA listed
rtecs
CY9033750
ridadr
UN 1993 3/PG 3
hs_code
29036990

Chemistry & industry

Uses & manufacturing

UsesUsed as an intermediate for agrochemicals, in organic syntheses, and as a tuning, internal, or surrogate standard for gas chromatography/mass spectrometry in the determination of volatile organic compounds; [NTP]
General Manufacturing InformationBenzene, 1-bromo-4-fluoro-: ACTIVE
Applications · 4 items

Uses4-Bromofluorobenzene is a dihalogenated benzene used in the preparation of pharmaceutical compounds such as atypical antipsychotic agents.

Uses1-Bromo-4-fluorobenzene is used as an intermediate in the synthesis of atypical antipsychotic agents.

Uses4-Bromofluorobenzene can act like a surrogate standard for the:determination of toxicity of diesel and water accommodated diesel fraction (WAF), towards microalgal species like Pseudokirchneriella subcapitata and Chlorella sp.MM3, using gas chromatography coupled with mass spectrometry (GC-MS).determination of the chemicals like benzene, toluene, ethylbenzene and xylene (BTEX) and their stable carbon isotopic values, in gasoline contaminated ground-water, using gas chromatography coupled with mass spectrometry (GC-MS).

General DescriptionColorless liquid.

Suppliers50 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
盐城市胜达化工有限公司0515-83072966 13016507129
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

Additional notes

DefinitionChEBI: 1-bromo-4-fluorobenzene is a member of the class of bromobenzenes that is bromobenzene carrying a fluoro atom at position 4. It is a member of bromobenzenes and a member of monofluorobenzenes.

Related reactions

481 records

Linked notes

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