USD $10.00-16.00 / Kilogram
USD $30.00-30.00 / Kilogram
USD $30.00-30.00 / Kilogram
identification and related records
【name】
benzenamine,3-chloro-5-nitro-
【iupac name】
3-chloro-5-nitroaniline
【cas registry number】
5344-44-5
【synonyms】
aniline,3-chloro-5-nitro- (8ci)
3-chloro-5-nitroaniline
5-chloro-3-nitroaniline
nsc1117
【molecular formula】
c6h5 cl n2 o2 (products with the same molecular formula)
【molecular weight】
0
【inchi】
inchi=1/c6h5cln2o2/c7-4-1-5(8)3-6(2-4)9(10)11/h1-3h,8h2
【canonical smiles】
c1=c(c=c(c=c1[n+](=o)[o-])cl)n
【mol file】
5344-44-5.mol
chemical and physical properties
【density】
1.494g/cm3
【boiling point】
332.7°cat760mmhg
【refractive index】
1.646
【flash point】
155°c
【computed properties】
molecular weight:172.5691 [g/mol]
molecular formula:c6h5cln2o2
xlogp3:1.8
h-bond donor:1
h-bond acceptor:3
rotatable bond count:0
exact mass:172.003955
monoisotopic mass:172.003955
topological polar surface area:71.8
heavy atom count:11
formal charge:0
complexity:159
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:2
feature 3d donor count:1
feature 3d anion count:1
feature 3d cation count:1
feature 3d ring count:1
effective rotor count:1
conformer sampling rmsd:0.4
cid conformer count:1