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4-Fluoroaniline(CAS No. 371-40-4)

4-Fluoroaniline C6H6FN (cas 371-40-4) Molecular Structure

371-40-4 Structure

Identification and Related Records

【Name】
4-Fluoroaniline
【Iupac name】
4-fluoroaniline
【CAS Registry number】
371-40-4
【Synonyms】
Fluoroanilinepaleredliq
p-Fluoroaniline
Benzenamine, 4-fluoro-
【EINECS(EC#)】
206-735-5
【Molecular Formula】
C6H6FN (Products with the same molecular formula)
【Molecular Weight】
111.12
【Inchi】
InChI=1/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2
【InChIKey】
KRZCOLNOCZKSDF-UHFFFAOYSA-N
【Canonical SMILES】
C1=CC(=CC=C1N)F
【MOL File】
371-40-4.mol

Chemical and Physical Properties

【Appearance】
pale yellow to brown liquid
【Density】
1.1586
【Melting Point】
-1.9℃
【Boiling Point】
187℃
【Refractive Index】
1.5385-1.5405
【Flash Point】
81℃
【Water】
33 g/L (20℃)
【Solubilities】
soluble
【Color/Form】
LIQUID
PALE YELLOW
【Stability】
Stable. Incompatible with acids, oxidizing agents.
【HS Code】
29214210
【Storage temp】
Keep away from sources of ignition. Store in a cool, dry place. Store in a tightly closed container. Keep from contact with oxidizing materials.
【Spectral properties】
INDEX OF REFRACTION: 1.51954 @ 20 DEG C/D
MAX ABSORPTION (CYCLOHEXANE): 230 NM (LOG E= 3.85); 293 NM (LOG E= 3.34); 296 NM (LOG E= 3.34); 300 NM SHOULDER (LOG E= 3.32)
IR: 19617 (Sadtler Research Laboratories Prism Collection)
UV: 6459 (Sadtler Research Laboratories Spectral Collection)
NMR: 5033 (Sadtler Research Laboratories Spectral Collection)
MASS: 366 (Atlas of Mass Spectral Data, John Wiley & Sons, New York)
【Computed Properties】
Molecular Weight:111.116943 [g/mol]
Molecular Formula:C6H6FN
XLogP3:1.1
H-Bond Donor:1
H-Bond Acceptor:2
Rotatable Bond Count:0
Exact Mass:111.048427
MonoIsotopic Mass:111.048427
Topological Polar Surface Area:26
Heavy Atom Count:8
Formal Charge:0
Complexity:66.9
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Donor Count:1
Feature 3D Cation Count:1
Feature 3D Ring Count:1
Effective Rotor Count:0
Conformer Sampling RMSD:0.4
CID Conformer Count:1

Safety and Handling

【Hazard Codes】
Xn:Harmful
【Risk Statements】
R22;R36/38
【Safety Statements 】
S26;S37/39
【HazardClass】
6.1
【Hazard Note】

Toxic/Irritant

【Safety】

Poison by ingestion. Mutation data reported. A severe skin and eye irritant. When heated to decomposition it emits very toxic fumes of NOx and F?.
Hazard Codes:?CorrosiveC,ToxicT,IrritantXi,HarmfulXn
Risk Statements: 22-34-36/38-33-23/24/25?
R22:Harmful if swallowed.?
R34:Causes burns.?
R36/38:Irritating to eyes and skin.?
R33:Danger of cumulative effects.?
R23/24/25:Toxic by inhalation, in contact with skin and if swallowed.
Safety Statements: 26-36/37/39-45-37/39-28?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.?
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)?
S37/39:Wear suitable gloves and eye/face protection.?
S28:After contact with skin, wash immediately with plenty of soap-suds.
RIDADR: UN 2941 6.1/PG 3
WGK Germany: 1
RTECS: BY1575000
Hazard Note: Toxic/Irritant
TSCA: T
HazardClass: 6.1
PackingGroup: III
HS Code: 29214210
Hazardous Substances Data: 371-40-4(Hazardous Substances Data)

【PackingGroup 】
III
【Transport】
UN 2944
【Fire Fighting Procedures】
WATER, DRY CHEMICAL, FOAM OR CARBON DIOXIDE /4-Chloroaniline/
【DOT Emergency Guidelines】
/GUIDE 153: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE)/ Health: TOXIC; inhalation, ingestion, or skin contact with material may cause severe injury or death. Contact with molten substance may cause severe burns to skin and eyes. Avoid any skin contact. Effects of contact or inhalation may be delayed. Fire may produce irritating, corrosive and/or toxic gases. Runoff from fire control or dilution water may be corrosive and/or toxic and cause pollution. /Fluoroanilines/
/GUIDE 153: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE)/ Fire or Explosion: Combustible material: may burn but does not ignite readily. When heated, vapors may form explosive mixtures with air: indoors, outdoors, and sewers explosion hazards. Those substances designated with a "P" may polymerize explosively when heated or involved in a fire. Contact with metals may evolve flammable hydrogen gas. Containers may explode when heated. Runoff may pollute waterways. Substance may be transported in a molten form. /Fluoroanilines/
/GUIDE 153: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE)/ Public Safety: CALL Emergency Response Telephone Number ... . As an immediate precautionary measure, isolate spill or leak area in all directions for at least 50 meters (150 feet) for liquids and at least 25 meters (75 feet) for solids. Keep unauthorized personnel away. Stay upwind. Keep out of low areas. Ventilate enclosed areas. /Fluoroanilines/
/GUIDE 153: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE)/ Protective Clothing: Wear positive pressure self-contained breathing apparatus (SCBA). Wear chemical protective clothing that is specifically recommended by the manufacturer. It may provide little or no thermal protection. Structural firefighters' protective clothing provides limited protection in fire situations ONLY; it is not effective in spill situations where direct contact with the substance is possible. /Fluoroanilines/
/GUIDE 153: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE)/ Evacuation: ... Fire: If tank, rail car or tank truck 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. /Fluoroanilines/
/GUIDE 153: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE)/ Fire: Small fires: Dry chemical, CO2 or water spray. Large fires: Dry chemical, CO2, alcohol-resistant foam or water spray. Move containers from fire area if you can do it without risk. Dike fire control water for later disposal; do not scatter the material. Fire involving tanks or car/trailer loads: Fight fire from maximum distance or use unmanned hose holders or monitor nozzles. Do not get water inside containers. Cool containers with flooding quantities of water until well after fire is out. Withdraw immediately in case of rising sound from venting safety devices or discoloration of tank. ALWAYS stay away from tanks engulfed in fire. /Fluoroanilines/
/GUIDE 153: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE)/ Spill or Leak: ELIMINATE all ignition sources (no smoking, flares, sparks or flames in immediate area). Do not touch damaged containers or spilled material unless wearing appropriate protective clothing. Stop leak if you can do it without risk. Prevent entry into waterways, sewers, basements or confined areas. Absorb or cover with dry earth, sand or other non-combustible material and transfer to containers. DO NOT GET WATER INSIDE CONTAINERS. /Fluoroanilines/
/GUIDE 153: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE)/ First Aid: Move victim to fresh air. Call 911 or emergency medical service. Give artificial respiration if victim is not breathing. Do not use mouth-to-mouth method if victim ingested or inhaled the substance; give artificial respiration with the aid of a pocket mask equipped with a one-way valve or other proper respiratory medical device. Administer oxygen if breathing is difficult. Remove and isolate contaminated clothing and shoes. In case of contact with substance, immediately flush skin or eyes with running water for at least 20 minutes. For minor skin contact, avoid spreading material on unaffected skin. Keep victim warm and quiet. Effects of exposure (inhalation, ingestion or skin contact) to substance may be delayed. Ensure that medical personnel are aware of the material(s) involved and take precautions to protect themselves. /Fluoroanilines/
【Reactivities and Incompatibilities】
DISASTER HAZARD: DANGEROUS ... CAN REACT VIGOROUSLY WITH OXIDIZING MATERIALS. /ANILINE/
【Specification】

?4-Fluoroaniline ,?its cas register number is 371-40-4. It also can be called?1-Amino-4-fluorobenzene ; 4-12-00-01104 (Beilstein Handbook Reference) ; 4-Fluorobenzenamine ; Aniline, 4-fluoro- ; Aniline, p-fluoro- ; Benzenamine, 4-fluoro- ;
?CCRIS 5059 ; HSDB 2691 ; NSC 579 ; p-Fluoroaniline ; p-Fluorophenylamine ; para-Fluoroaniline . 4-Fluoroaniline (CAS NO.371-40-4) is a?light yellow to gold-coloured liquid.

【Octanol/Water Partition Coefficient】
Log Kow= 1.15
【Report】

Reported in EPA TSCA Inventory. EPA Genetic Toxicology Program.

【Disposal Methods】
At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

Use and Manufacturing

【Use and Manufacturing】
Methods of Manufacturing

PREPD BY REDUCTION OF 1-FLUORO-4-NITROBENZENE BY RANEY NICKEL: BENINGTON ET AL, J ORG CHEM 18, 1508 (1953); FINGER ET AL, J AM CHEM SOC 81, 98 (1959); BY SULFURATED SODIUM BOROHYDRIDE: LALANCETTE, BRINDLE, CAN J CHEM 49, 2990 (1971).
【Usage】

Intermediate in manufacture of herbicides & plant growth regulators.

Environmental Fate and Exposure Potential

【Environmental Fate/Exposure Summary】
TERRESTRIAL FATE: 4-Fluoroaniline may undergo significant covalent bonding with humic materials in soil which would result in significant adsorption and a chemical conversion to a latent form. In the absence of covalent bonding, significant leaching may occur. Two biodegradation studies have reported biotransformation of 4-fluoroaniline using pure cultures isolated from soil. Based on an estimated vapor pressure of 1 mm Hg at 25 deg C(1), some evaporation from dry surfaces may occur(SRC).
AQUATIC FATE: 4-Fluoroaniline may undergo significant covalent bonding with humic materials in natural water which would result in significant adsorption and a chemical conversion to a latent form(1). In the absence of covalent bonding sorption to sediments should not be important. When existing in a dissolved state in the water column, 4-fluoroaniline is probably susceptible to significant degradation in sunlight via reaction with photochemically produced oxidants such as hydroxyl and peroxy radicals. Volatilization half-lives of 37.4 and 3.4 days can be estimated for an environmental pond and a shallow (1 m deep) model river; however, effective volatilization rates in the environment may be considerably longer due to the occurrence of covalent bonding. Aquatic hydrolysis and bioconcentration are not expected to be important. No data are available regarding biodegradation in water. (SRC)
ATMOSPHERIC FATE: Based on an estimated vapor-pressure of 1 mm Hg at 25 deg C(1), 4-fluoroaniline is expected to exist almost entirely in the vapor-phase in the ambient atmosphere(2,SRC). Vapor-phase 4-fluoroaniline is degraded rapidly in the atmosphere by reaction with photochemically produced hydroxyl radicals at an estimated half-life of 6.5 hr in an average atmosphere.

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