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6310-19-6 molecular structure
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4-tert-butyl-2-nitroaniline

ChemBase ID: 69495
Molecular Formular: C10H14N2O2
Molecular Mass: 194.23036
Monoisotopic Mass: 194.1055277
SMILES and InChIs

SMILES:
c1(c(cc(cc1)C(C)(C)C)[N+](=O)[O-])N
Canonical SMILES:
[O-][N+](=O)c1cc(ccc1N)C(C)(C)C
InChI:
InChI=1S/C10H14N2O2/c1-10(2,3)7-4-5-8(11)9(6-7)12(13)14/h4-6H,11H2,1-3H3
InChIKey:
YXTJXBPEGJNGKV-UHFFFAOYSA-N

Cite this record

CBID:69495 http://www.chembase.cn/molecule-69495.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-tert-butyl-2-nitroaniline
IUPAC Traditional name
4-tert-butyl-2-nitroaniline
Synonyms
2-Amino-5-(tert-butyl)nitrobenzene
4-(tert-Butyl)-2-nitroaniline
4-tert-Butyl-2-nitrobenzenamine
CAS Number
6310-19-6
MDL Number
MFCD00066305
PubChem SID
162035221
PubChem CID
80573

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.694528  H Acceptors
H Donor LogD (pH = 5.5) 3.2793539 
LogD (pH = 7.4) 3.2793603  Log P 3.2793603 
Molar Refractivity 55.7448 cm3 Polarizability 20.618973 Å3
Polar Surface Area 69.16 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
101-105°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Toxic/Light Sensitive/Keep Cold expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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