Home Nitro Compounds 77-49-6
77-49-6,MFCD00024812
Catalog No.:AA003HJ5
77-49-6 | 2-METHYL-2-NITRO-1,3-PROPANEDIOL
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  • Technical Information
  • Properties
  • Literature
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  • Technical Information
  • Properties
  • Literature
Technical Information
Catalog Number:
AA003HJ5
Chemical Name:
2-METHYL-2-NITRO-1,3-PROPANEDIOL
CAS Number:
77-49-6
Molecular Formula:
C4H9NO4
Molecular Weight:
135.1186
MDL Number:
MFCD00024812
IUPAC Name:
2-methyl-2-nitropropane-1,3-diol
InChI:
InChI=1S/C4H9NO4/c1-4(2-6,3-7)5(8)9/h6-7H,2-3H2,1H3
InChI Key:
LOTYADDQWWVBDJ-UHFFFAOYSA-N
SMILES:
OCC([N+](=O)[O-])(CO)C
EC Number:
201-031-4
UNII:
31TD71126R
NSC Number:
5372
Properties
Computed Properties
 
Complexity:
104  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
135.053g/mol
Formal Charge:
0
Heavy Atom Count:
9  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
135.119g/mol
Monoisotopic Mass:
135.053g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
86.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.1  

Synonyms
 
2-Methyl-2-nitro-1,3-propanediol 
77-49-6 
NSC 5372 
UNII-31TD71126R 
EINECS 201-031-4 
MFCD00024812 
EPA Pesticide Chemical Code 573900 
BRN 1762621 
AI3-04503 
LOTYADDQWWVBDJ-UHFFFAOYSA-N 
31TD71126R 
ACMC-1BASY 
NMPD 
AC1L1MMF 
AC1Q1WNB 
1, 2-methyl-2-nitro- 
AC1Q2B2W 
DSSTox_CID_21437 
DSSTox_RID_79733 
DSSTox_GSID_41437 
WLN: WNX1&1Q1Q 
4-01-00-02537 (Beilstein Handbook Reference) 
SCHEMBL220203 
Nitroisobutylglycol 
CHEMBL3186268 
DTXSID5041437 
SCHEMBL17347357 
CTK3J6622 
NSC5372 
NSC-5372 
ZINC1680877 
Tox21_302028 
ANW-37041 
SBB072663 
2-Nitro-2-methyl-1,3-propanediol 
AKOS005068315 
MCULE-2578291849 
CAS-77-49-6 
NCGC00255640-01 
AS-47226 
CJ-27651 
2-Nitro-2-methyl-1,3-propanediol, 99% 
DB-056222 
LS-120588 
RT-003134 
2-METHYL-2-NITROPROPANE-1,3-DIOL 
FT-0631332 
M0639 
ST45028859 
Y4070 
R501737 
J-510151 
I14-55298 
C4H9NO4 
CID6480 
C4-H9-N-O4 
1,3-Propanediol, 2-methyl-2-nitro- 
AR-1E3459 
CS-O-11234 
2-Chloro-n-methyl-n-(2-methylbenzyl)-acetamide 
82013-82-9 
2-Methyl-2-nitropropanediol 
1,1-Dimethylol-1-nitroethane 
Caswell No. 573N 
Literature

Title: Aliphatic beta-nitroalcohols for therapeutic corneoscleral cross-linking: chemical mechanisms and higher order nitroalcohols.

Journal: Investigative ophthalmology & visual science 20100201

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