Results for:
PubChem ID: 7515

N-methylaniline

Mass-Spectra

Compound Details

Synonymous names
Methylbenzeneamine
Methylphenylamine
Monomethylaniline
Anilinomethane
methylamiine
Methylaniline
N-Methylaminobenzene
N-Methylbenzenamine
N-Methylphenylamine
N-Monomethylaniline
N-Phenylmethylamine
AFBPFSWMIHJQDM-UHFFFAOYSA-N
Monomethyl aniline
N-METHYLANILINE
methylaniline(non-specificname)
N-Methlaniline
N-Methylanlne
N-metylaniline
(Methylamino)benzene
N-methyl phenylamine
N-methyl-benzenamine
N-Methyl-phenylamine
N-Methylanilinium ion
methyl-phenyl amine
methyl-phenyl-amine
methyl(phenyl)amine
N-Methylaniline, analytical standard
1MR
AC1L1OXP
ANILINE,N-METHYL
N-Methyl aniline
N-methyl-aniline
(methylamino) benzene
N-Methyl-N-phenylamine
N-methyl-phenyl-amine
SCHEMBL4454
AC1Q40Y7
AC1Q410G
Benzenenamine, N-methyl-
N-Methyl-N-phenylamine #
ACMC-1C52D
Benzenamine, N-methyl-
Benzeneamine, N-methyl-
FC1000
NSC3502
UN2294
CTK0H5573
M0147
N-Methylaniline, >=99%
TH45GK410O
WLN: 1MR
Aniline, N-methyl-
BIDD:ER0250
BIDD:GT0230
CHEMBL170781
LS-308
N-Methylaniline, 98%
RP18878
C02299
CCRIS 2870
HMS3039I05
HSDB 1654
UNII-TH45GK410O
ZINC901343
DTXSID9021841
NSC 3502
NSC-3502
OR034260
OR192758
OR192759
OR364442
SBB059778
SCHEMBL1415355
UN 2294
ZB015269
CHEBI:15733
DSSTox_CID_1841
M-5962
AJ-24351
AK-47689
AN-24557
ANW-75367
DSSTox_GSID_21841
KB-79475
SC-22802
TRA0020474
TRA0045370
DSSTox_RID_76360
MFCD00008283
ZINC00901343
AI3-19498
KB-204182
RT-000671
ST45255316
AKOS000119086
I01-7676
J-000182
J-523671
FT-0652068
MLS002415757
SMR001370917
Tox21_200298
100-61-8
F2190-0405
Z1258948213
MCULE-6046773954
N-Methylaniline, 98% 100g
NCGC00091265-01
NCGC00091265-02
NCGC00257852-01
CAS-100-61-8
EINECS 202-870-9
N-Methylaniline [UN2294] [Poison]
MolPort-001-781-912
2739-12-0 (hydrochloride)
69429-EP2277848A1
69429-EP2284159A1
69429-EP2292593A2
69429-EP2308861A1
N-Methylaniline [UN2294] [Poison]
N-Methylaniline, purum, >=98.0% (GC)
InChI=1/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H
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
FormulaC6H5NH(CH3)
PubChem ID7515
Molweight107.156
LogP1.45
Atoms17
Bonds17
H-bond Acceptor1
H-bond Donor1
Chemical Classificationamines benzenoids nitrogen compounds

mVOC Specific Details

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.

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaStreptomycesJones et al. eLife 2017;6:e21738.
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaStreptomycesYPD agarGCxGC-TOFMSno