2-Methyl-2-nitro-1,3-propanediol

HCID 6480CAS 77-49-6

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Basic information

Standard SMILES: CC(CO)(CO)[N+](=O)[O-]
InChIKey: LOTYADDQWWVBDJ-UHFFFAOYSA-N
Molecular formula: C4H9NO4
Average molar mass: 135.12 g/mol
Monoisotopic mass: 135.05315777

Names & identifiers

Preferred name: 2-Methyl-2-nitro-1,3-propanediol
IUPAC: 2-methyl-2-nitropropane-1,3-diol
English name: 2-METHYL-2-NITRO-1,3-PROPANEDIOL
Molecular formula: C4H9NO4
Molecular weight: 135.12

Names & synonyms

2-Methyl-2-nitro-1,3-propanediol2-METHYL-2-NITROPROPANE-1,3-DIOLNitroisobutylglycol2-Nitro-2-methyl-1,3-propanediol1,3-Propanediol, 2-methyl-2-nitro-1,1-Dimethylol-1-nitroethane2-Methyl-2-nitropropanediolCaswell No. 573NNSC 5372EINECS 201-031-4EPA Pesticide Chemical Code 573900DTXSID5041437

Show more names

NMPDBronopol Impurity 12-methyl-2-nitro-3-propanediol2-methyl-2-nitropropan-1,3-diol3-Propanediol,2-methyl-2-nitro-1

BRN 1762621DTXCID3021437UNII-31TD71126RAI3-04503NSC-537231TD71126R4-01-00-02537 (Beilstein Handbook Reference)RefChem:88037

Database identifiers

CAS: 77-49-6
PubChem CID: 6480
DTXSID: DTXSID5041437
ChEMBL: CHEMBL3186268
UNII: 31TD71126R
EC Number: 201-031-4
Nikkaji: J2.822C

Properties

Computed structural properties

XLogP: -1.1
Topological polar surface area: 86.3 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 9
Formal charge: 0
Complexity: 104

Experimental & physicochemical properties

SpringerMaterials PropertiesFusion temperature

Physicochemical properties

Melting point: 147 · 147-149 °C
Boiling point: 248.79 °C · 248.79°C (rough estimate)
Density: 1.4474 · 1.4474 (rough estimate)
refractive index: 1.4183 · 1.4183 (estimate)
Water Solubility: Soluble in water
form: powder to crystal
pka: 12.86 · 12.86±0.10(Predicted)
color: White to Almost white
InChI: InChI=1S/C4H9NO4/c1-4(2-6,3-7)5(8)9/h6-7H,2-3H2,1H3
InChIKey: LOTYADDQWWVBDJ-UHFFFAOYSA-N
SMILES: C(O)C(C)([N+]([O-])=O)CO
CAS DataBase Reference: 77 · 77-49-6(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 31 TD71126R · 31TD71126R
EPA Substance Registry System: 2 · 2-Methyl-2-nitro-1,3-propanediol (77-49-6)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Risk Statements: 36 · 36/37/38
Safety Statements: 24 · 24/25
RTECS: 8925000 · TY8925000
TSCA: TSCA listed
HS Code: 29053995 · 29053995