Results for:
PubChem ID: 7515

N-methylaniline

Mass-Spectra

Compound Details

Synonymous names
N-METHYLANILINE
100-61-8
Methylaniline
Monomethylaniline
Benzenamine, N-methyl-
N-Methyl aniline
Methylphenylamine
N-Methylbenzenamine
N-Monomethylaniline
N-Phenylmethylamine
N-Methylaminobenzene
(Methylamino)benzene
Aniline, N-methyl-
Anilinomethane
N-Methylphenylamine
Benzeneamine, N-methyl-
methyl-phenyl-amine
NSC 3502
N-Methyl-N-phenylamine
TH45GK410O
DTXSID9021841
CHEBI:15733
NSC-3502
CCRIS 2870
HSDB 1654
EINECS 202-870-9
UN2294
UNII-TH45GK410O
N-metylaniline
N-Methlaniline
AI3-19498
N-Methylanlne
N-methyl-aniline
methyl(phenyl)amine
methyl-phenyl amine
n-methylphenyl amine
N-methyl phenylamine
N-methyl-benzenamine
MFCD00008283
N-Methylanilinium ion
N-methyl-phenyl-amine
ANILINE,N-METHYL
N-Methylaniline, 98%
METHYLANILINE [MI]
N-Methyl-N-phenylamine #
EC 202-870-9
N-Methylaniline, >=99%
SCHEMBL4454
WLN: 1MR
MLS002415757
BIDD:ER0250
BIDD:GT0230
CHEMBL170781
DTXCID301841
SCHEMBL1415355
NSC3502
HMS3039I05
N-Methylaniline, analytical standard
Tox21_200298
STL183283
AKOS000119086
AM10675
MCULE-6046773954
RP10006
UN 2294
N-Methylaniline [UN2294] [Poison]
NCGC00091265-01
NCGC00091265-02
NCGC00257852-01
AS-12865
BP-31133
CAS-100-61-8
SMR001370917
N-Methylaniline, purum, >=98.0% (GC)
M0147
NS00010869
EN300-19055
C02299
J-000182
J-523671
Q1959597
F2190-0405
Z104472478
InChI=1/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H
1MR
Microorganism:

Yes

IUPAC nameN-methylaniline
SMILESCNC1=CC=CC=C1
InchiInChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3
FormulaC7H9N
PubChem ID7515
Molweight107.15
LogP1.7
Atoms8
Bonds1
H-bond Acceptor1
H-bond Donor1
Chemical Classificationaromatic compounds amines benzenoids nitrogen compounds
CHEBI-ID15733
Supernatural-IDSN0003929

mVOC Specific Details

Boiling Point
DegreeReference
196.25 °C peer reviewed
Volatilization
The Henry's Law constant for N-methylaniline estimated from its vapor pressure, 0.453 mm Hg(1), and water solubility, 5624 mg/L(2), is 1.14X10-5 atm-cu-m/mol(SRC). Using this value for the Henry's Law constant, one can estimate a volatilization half-life of 3.5 days for N-methylaniline in a model river 1 m deep flowing at 1 m/s with a wind speed of 3 m/s(3). Similarly, the volatilization half-life for N-methylaniline from a model lake 1 m deep, with a 0.05 m/s current and a 0.5 m/s wind is estimated to be 28 days(3).
Literature: (1) Riddick JA et al; Organic Solvents 4th ed; NY, NY: Wiley (1986) (2) Yalkowsky SH, Dannenfelser RM; Aquasol Data Base of Water Solubility Ver 5, Tuscon,. AZ: Univ Arizona, College of Pharmacy (1992) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods, NY: McGraw-Hill Chapt 15 (1982)
Soil Adsorption
Since the pKa of N-methylaniline is 4.848(2), N-methylaniline will be partially ionized at acidic environmental pHs and its adsorption to soil would be expected to be pH-dependent(SRC). The Koc for N-methylaniline predicted from molecular structure is 65(3). According to a suggested classification scheme(5), this estimated Koc suggests that N- methylaniline will be highly mobile in soil(SRC). Batch equilibrium studies used to determine the adsorption isotherms for N-methylaniline to a Podzol (4.85% OC pH 2.8), an Alfisol (1.25% OC, pH 6.7) and a sediment (1.58% OC, pH 7.1) yielded the results (soil, Freundlich adsorption constants (Kf), Freundlich exponent (1/n), Koc): Podzol, 22.29, 0.89, 460; Alfisol, 0.59, 0.78, 47; Sediment, 1.12, 0.77, 71(1). N-Methylaniline will be almost completely ionized at the pH of the Podzol and therefore ionic interactions may be dominant(1,SRC). N-Methylaniline reacts slowly with humates possibly by adding to quinoidal structures in the humic substances(4). Covalent bond formation is inferred by the lack of extractability of the aniline from the humic material as well as reactions with model compounds(4).
Literature: (1) Von Oepen B et al; Chemosphere 22: 285-304 (1991) (2) Riddick JA et al; Organic Solvents 4th ed; NY, NY: Wiley (1986) (3) Meylan WM et al; Environ Sci Technol 26:1560-7 (1992) (4) Parris GE; Environ Sci Technol 14: 1099-105 (1980) (5) Swann RL et al; Res Rev 85:17-28 (1983)
Vapor Pressure
PressureReference
0.453 mm Hg @ 25 deg C, calculated from experimentally derived coefficientsDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaStreptomyces Sp.NAJones et al. 2017
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaStreptomyces Sp.YPD agarGCxGC-TOFMSno