1,4-Benzenediamine,2-methoxy-5-methyl- 5307-00-6

Details:

Identification and Related Records
【Name】
1,4-Benzenediamine,2-methoxy-5-methyl-
【Iupac name】
2-methoxy-5-methylbenzene-1,4-diamine
【CAS Registry number】
5307-00-6
【Synonyms】
Toluene-2,5-diamine,4-methoxy- (7CI,8CI)
2-Methoxy-5-methyl-1,4-phenylenediamine
2-Methoxy-5-methyl-p-phenylenediamine
2-Methyl-5-methoxy-1,4-diaminobenzene
2-Methyl-5-methoxy-p-phenylenediamine
NSC 36994
【Molecular Formula】
C8H12 N2 O (Products with the same molecular formula)
【Molecular Weight】
0
【Inchi】
InChI=1/C8H12N2O/c1-5-3-7(10)8(11-2)4-6(5)9/h3-4H,9-10H2,1-2H3
【Canonical SMILES】
CC1=CC(=C(C=C1N)OC)N
【MOL File】
5307-00-6.mol
Chemical and Physical Properties
【Density】
1.133g/cm3
【Boiling Point】
308.3°Cat760mmHg
【Refractive Index】
1.604
【Flash Point】
160.3°C
【Computed Properties】
Molecular Weight:152.19368 [g/mol]
Molecular Formula:C8H12N2O
XLogP3-AA:0.9
H-Bond Donor:2
H-Bond Acceptor:3
Rotatable Bond Count:1
Exact Mass:152.094963
MonoIsotopic Mass:152.094963
Topological Polar Surface Area:61.3
Heavy Atom Count:11
Formal Charge:0
Complexity:129
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 Acceptor Count:1
Feature 3D Donor Count:2
Feature 3D Cation Count:2
Feature 3D Ring Count:1
Effective Rotor Count:1
Conformer Sampling RMSD:0.4
CID Conformer Count:3