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Benzenamine,4,4'-methylenebis[N-(1-methylpropyl)- (5285-60-9)

Identification
Name:Benzenamine,4,4'-methylenebis[N-(1-methylpropyl)-
Synonyms:Aniline,4,4'-methylenebis[N-sec-butyl- (7CI,8CI);4,4'-Bis(sec-butylamino)diphenylmethane; 4,4'-Methylenebis[N-sec-butylaniline];Bis(N-sec-butyl-p-aminophenyl)methane; DBMDA;N,N'-Di(2-butyl)-4,4'-methylenedianiline;N,N'-Di-sec-butyl-4,4'-methylenedianiline; UOP 225; Unilink 4200
CAS:5285-60-9
EINECS: 226-122-6
Molecular Formula: C21H30 N2
Molecular Weight: 310.4763
InChI: InChI=1/C16H14Cl2N2O3/c1-9(21)20-15-7-14(12(17)6-13(15)18)19-8-10-5-11(23-2)3-4-16(10)22/h3-8,19H,1-2H3,(H,20,21)/b10-8-
Molecular Structure: (C21H30N2) Aniline,4,4'-methylenebis[N-sec-butyl- (7CI,8CI);4,4'-Bis(sec-butylamino)diphenylmethane; 4,4'-Methy...
Properties
Flash Point: 272.3°C
Boiling Point: 458.2°Cat760mmHg
Density:1.009g/cm3
Refractive index:1.581
Specification:

The IUPAC name of 4,4'-Methylenebis(N-sec-butylaniline) is N-butan-2-yl-4-[[4-(butan-2-ylamino)phenyl]methyl]aniline. With the CAS registry number 5285-60-9, it is also named as 4,4'-Bis(sec-butylamino)diphenylmethane. The product's other registry numbers are 106388-88-9; 69522-77-6. In addition, its molecular formula is C21H30N2 and its molecular weight is 310.48. This chemical is used for producing soft foam, rigid foam, coatings, adhesives, elastomers and so on.

The other characteristics of 4,4'-Methylenebis(N-sec-butylaniline) can be summarized as: (1)EINECS: 226-122-6; (2)ACD/LogP: 5.78; (3)# of Rule of 5 Violations: 1; (4)ACD/LogD (pH 5.5): 4.71; (5)ACD/LogD (pH 7.4): 5.75; (6)ACD/BCF (pH 5.5): 1245.32; (7)ACD/BCF (pH 7.4): 13642.95; (8)ACD/KOC (pH 5.5): 2841.42; (9)ACD/KOC (pH 7.4): 31128.78; (10)H bond acceptors: 2; (11)H bond donors: 2; (12)Freely Rotating Bonds: 8; (13)Polar Surface Area: 6.48 Å2; (14)Index of Refraction: 1.581; (15)Molar Refractivity: 102.5 cm3; (16)Molar Volume: 307.5 cm3; (17)Polarizability: 40.63×10-24cm3; (18)Surface Tension: 39.2 dyne/cm; (19)Density: 1.009 g/cm3; (20)Flash Point: 272.3 °C; (21)Enthalpy of Vaporization: 71.84 kJ/mol; (22)Boiling Point: 458.2 °C at 760 mmHg; (23)Vapour Pressure: 1.4E-08 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:N(c1ccc(cc1)Cc2ccc(NC(C)CC)cc2)C(CC)C
(2)InChI:InChI=1/C21H30N2/c1-5-16(3)22-20-11-7-18(8-12-20)15-19-9-13-21(14-10-19)23-17(4)6-2/h7-14,16-17,22-23H,5-6,15H2,1-4H3
(3)InChIKey:YZZTZUHVGICSCS-UHFFFAOYAH
(4)Std. InChI:InChI=1S/C21H30N2/c1-5-16(3)22-20-11-7-18(8-12-20)15-19-9-13-21(14-10-19)23-17(4)6-2/h7-14,16-17,22-23H,5-6,15H2,1-4H3
(5)Std. InChIKey:YZZTZUHVGICSCS-UHFFFAOYSA-N

Flash Point: 272.3°C
Safety Data
 

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