Related Searches: Monomethylaniline

Monomethylaniline(CAS No. 100-61-8)

Monomethylaniline C7H9N (cas 100-61-8) Molecular Structure

100-61-8 Structure

Identification and Related Records

【Name】
Monomethylaniline
【Iupac name】
N-methylaniline
【CAS Registry number】
100-61-8
【Synonyms】
anilinomethane
MA
(methylamino) benzene
methyl aniline
methylphenylamine
N-methylaminobenzene
N-Methylbenzeneamine
N-Methylaniline
N-Methyl-phenylamine
N-Monomethylaniline
N-phenylmethylamine
Methylaniline,mixed
N-dimethylaniline
【EINECS(EC#)】
202-870-9
【Molecular Formula】
C7H9N (Products with the same molecular formula)
【Molecular Weight】
107.15
【Inchi】
InChI=1/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3
【InChIKey】
AFBPFSWMIHJQDM-UHFFFAOYSA-N
【Canonical SMILES】
CNC1=CC=CC=C1
【MOL File】
100-61-8.mol

Chemical and Physical Properties

【Appearance】
pale yellow to brown liquid
【Density】
0.987
【Melting Point】
-57℃
【Boiling Point】
195℃
【Vapour】
0.325mmHg at 25°C
【Refractive Index】
1.5694-1.5714
【Flash Point】
86℃
【Water】
30 g/L
【Solubilities】
moderately soluble (0.1-0.5g/100 ml)
【Color/Form】
COLORLESS OR SLIGHTLY YELLOW LIQ
Yellow to light brown liquid.
【Stability】
Stability Combustible. Incompatible with strong oxidizing agents. Discolours upon exposure to air.
【Storage temp】
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
【Spectral properties】
MAX ABSORPTION (ALCOHOL): 240 NM (LOG E= 4.0); 294 NM (LOG E= 3.18); SADTLER REFERENCE NUMBER: 6365 (IR, PRISM); 8463 (IR, GRATING)
IR: 6959 (Coblentz Society Spectral Collection)
UV: 1754 (Sadtler Research Laboratories Spectral Collection)
NMR: 3203 (Sadtler Research Laboratories Spectral Collection)
MASS: 329 (Atlas of Mass Spectral Data, John Wiley & Sons, New York)
Index of refraction: 1.57367 @ 15 deg C/D; 1.5684 @ 25 deg C/D
【Computed Properties】
Molecular Weight:107.15306 [g/mol]
Molecular Formula:C7H9N
XLogP3:1.7
H-Bond Donor:1
H-Bond Acceptor:1
Rotatable Bond Count:1
Exact Mass:107.073499
MonoIsotopic Mass:107.073499
Topological Polar Surface Area:12
Heavy Atom Count:8
Formal Charge:0
Complexity:55.4
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:1
Conformer Sampling RMSD:0.4
CID Conformer Count:2

Safety and Handling

【Hazard Codes】
T:Toxic
【Risk Statements】
R23/24/25;R33;R50/53
【Safety Statements 】
S28;S36/37;S45;S60;S61
【HazardClass】
6.1
【Safety】
Hazard Codes:T,N
Risk Statements:23/24/25-33-50/53
23/24/25:Toxic by inhalation, in contact with skin and if swallowed
33:Danger of cumulative effects
50/53:Very Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment
Safety Statements:28-36/37-45-60-61-28A
28:After contact with skin, wash immediately with plenty of ... (to be specified by the manufacturer)
36/37:Wear suitable protective clothing and gloves
45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)
60:This material and/or its container must be disposed of as hazardous waste
61:Avoid release to the environment. Refer to special instructions safety data sheet
RIDADR:UN 2294 6.1/PG 3
WGK Germany:3
HazardClass:6.1
PackingGroup:III
Hazardous Substances Data:100-61-8(Hazardous Substances Data)
【PackingGroup 】
III
【Transport】
UN 2294
【Formulations/Preparations】
Technical
【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.
/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.
/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.
/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.
/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.
/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.
/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.
/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.
【Reactivities and Incompatibilities】
CAN REACT WITH OXIDIZING MATERIALS
Strong acids, strong oxidizers.
【Other Preventative Measures】
SRP: Local exhaust ventilation should be applied wherever there is an incidence of point source emissions or dispersion of regulated contaminants in the work area. Ventilation control of the contaminant as close to its point of generation is both the most economical and safest method to minimize personnel exposure to airborne contaminants.
The worker should immediately wash the skin when it becomes contaminated.
Work clothing that becomes wet or significantly contaminated should be removed and replaced.
【Protective Equipment and Clothing】
Wear appropriate personal protective clothing to prevent skin contact.
Wear appropriate eye protection to prevent eye contact.
Recommendations for respirator selection. Max concn for use: 5 ppm. Respirator Class(es): Any supplied-air respirator.
Recommendations for respirator selection. Max concn for use: 12.5 ppm. Respirator Class(es): Any supplied-air respirator operated in a continuous flow mode.
Recommendations for respirator selection. Max concn for use: 25 ppm. Respirator Class(es): Any supplied-air respirator that has a tight-fitting facepiece and is operated in a continuous-flow mode. Any self-contained breathing apparatus with a full facepiece. Any supplied-air respirator with a full facepiece.
Recommendations for respirator selection. Max concn for use: 100 ppm. Respirator Class(es): Any supplied-air respirator that has a full facepiece and is operated in a pressure-demand or other positive-pressure mode.
Recommendations for respirator selection. Condition: Emergency or planned entry into unknown concn or IDLH conditions: Respirator Class(es): Any self-contained breathing apparatus that has a full facepiece and is operated in a pressure-demand or other positive pressure mode. Any supplied-air respirator with a full facepiece and operated in pressure-demand or other positive pressure mode in combination with an auxiliary self-contained breathing apparatus operated in pressure-demand or other positive pressure mode.
Recommendations for respirator selection. Condition: Escape from suddenly occurring respiratory hazards: Respirator Class(es): Any air-purifying, full-facepiece respirator (gas mask) with a chin-style, front- or back-mounted canister providing protection against the compound of concern. Any appropriate escape-type, self-contained breathing apparatus.
【Specification】

colourless to pale yellow liquid
Safety Statements:28-36/37-45-60-61-28A
28:After contact with skin, wash immediately with plenty of ... (to be specified by the manufacturer)
36/37:Wear suitable protective clothing and gloves
45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)
60:This material and/or its container must be disposed of as hazardous waste
61:Avoid release to the environment. Refer to special instructions safety data sheet
【Octanol/Water Partition Coefficient】
Log kow = 1.66
【Disposal Methods】
SRP: 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

REACTION OF ANILINE & METHANOL IN THE PRESENCE OF A COPPER-ALUMINA CATALYST
MADE BY HEATING ANILINE CHLORIDE & METHYL ALCOHOL UNDER PRESSURE
U.S. Imports

(1975) 4.43X10+7 GRAMS (PRINCPL CUSTMS DISTS)
U.S. Production

(1972) PROBABLY GREATER THAN 4.54X10+5 GRAMS
(1975) PROBABLY GREATER THAN 4.54X10+5 GRAMS

Biomedical Effects and Toxicity

【Biomedical Effects and Toxicity】
N-METHYLANILINE IS DISTRIBUTED IN THE LIVER, KIDNEY, LUNG, SMALL INTESTINE, BRAIN, & BLADDER TISSUE.

Environmental Fate and Exposure Potential

【Environmental Fate/Exposure Summary】
TERRESTRIAL FATE: N-Methylaniline has low adsorptivity to soil(2) and if released on soil may leach, especially in sandy soil. It may photodegrade on the soil surface(3). Some N-methylaniline may also volatilize from the soil surface. When N-methylaniline was applied to land in sludge and the sludge allowed to dry and then tilled into the soil to a depth 6 inches within 5 days, N-methylaniline degraded fairly rapidly(1). The avg concn of N-methylaniline over 3 plots in 0-6 inch cores was 511, 138, and 16 ppb, 5, 122 and 241 days after sludge application, respectively. While 82 ppb of N-methylaniline was found in 9-15 inch cores, 5 days after application, none was found at later sampling dates. While N-methylaniline biodegrades in screening studies and may therefore be expected to biodegrade in soil, it is also known to slowly react with humic material in soil(4). It is easily oxidized(5) and may react with natural oxidants in soil(SRC).
AQUATIC FATE: The Henry's Law constant is estimated to be 1.14X10-5 atm-cu m/mol(SRC), from its vapor pressure, 0.453 mm Hg(1), and water solubility, 5624 mg/L(2). Using this Henry's Law constant, its half-life in a model river and model lake is estimated to be 3.5 and 28 days, respectively(3,SRC). N-Methylaniline is sensitive to photooxidation and may photodegrade in surface water(4). It is sensitive to oxidation(5) and may be oxidized by naturally-occurring oxidants in the water body(SRC). N-Methylaniline has a low Koc(6) and BCF(7) would not be expected to adsorb to sediment or bioconcentrate in fish(SRC).
ATMOSPHERIC FATE: According to its vapor pressure, 0.453 mm Hg at 25 deg C(2), N-methylaniline should exist in the atmosphere as a vapor(4). It will react with photochemically-produced hydroxyl radicals with an estimated half-life of 8.8 hr(3,SRC). It may also photolyze or oxidize while in the vapor phase or in aerosols. The rates of vapor phase photolysis are unknown. N-Methylaniline is fairly soluble in water, 5624 mg/L(1), and therefore should be scavenged by rain(SRC).

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