Grundinformationen
- Standard-SMILES
CC(CO)(CO)[N+](=O)[O-]- InChIKey
LOTYADDQWWVBDJ-UHFFFAOYSA-N- Summenformel
- C4H9NO4
- Durchschnittliche Molmasse
- 135,12 g/mol
- Monoisotopische Masse
- 135,05315777
Namen und Bezeichner
- Bevorzugter Name
- 2-Methyl-2-nitro-1,3-propanediol
- IUPAC
- 2-methyl-2-nitropropane-1,3-diol
- Lokaler Name
- 2-Methyl-2-nitropropan-1,3-diol
- Englischer Name
- 2-METHYL-2-NITRO-1,3-PROPANEDIOL
- Summenformel
- C4H9NO4
- Molmasse
- 135.12
Namen und Synonyme
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
Weitere Namen anzeigen
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
Datenbank-Bezeichner
- CAS
77-49-6- PubChem CID
- 6480
- DTXSID
DTXSID5041437- ChEMBL
CHEMBL3186268- UNII
- 31TD71126R
- EC Number
- 201-031-4
- Nikkaji
- J2.822C
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- -1,1
- Polarare Oberfläche (TPSA)
- 86,3 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 9
- Formalladung
- 0
- Komplexität
- 104
Experimentelle und physikochemische Eigenschaften
SpringerMaterials PropertiesFusion temperature
Physikochemische Eigenschaften
- Schmelzpunkt
- 147 · 147-149 °C
- Siedepunkt
- 248.79 °C · 248.79°C (rough estimate)
- Dichte
- 1.4474 · 1.4474 (rough estimate)
- Brechungsindex
- 1.4183 · 1.4183 (estimate)
- Wasserlöslichkeit
- Soluble in water
- Aggregatzustand
- powder to crystal
- pka
- 12.86 · 12.86±0.10(Predicted)
- Farbe
- 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 Datenbank
- 77 · 77-49-6(CAS DataBase Reference)
- EPA chemische Informationen
- 2 · 2-Methyl-2-nitro-1,3-propanediol (77-49-6)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 2 notifications to the ECHA C&L Inventory.
Gefahrenhinweise
Regulatory Information
Chemical: 1,3-Propanediol, 2-methyl-2-nitro-
1,3-Propanediol, 2-methyl-2-nitro-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesEye Irrit. 2 (100%)
Sicherheitsdaten
- tsca
- TSCA listed
- hs_code
- 29053995
- RTECS-Nr.
- TY8925000
- risk_code
- 36/37/38
- safety_code
- 24/25
Chemie und Industrie
Verwendung und Herstellung
General Manufacturing Information1,3-Propanediol, 2-methyl-2-nitro-: ACTIVE
Anwendungen
VerwendenIntermediate.
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