2-Nitro-2-phenyl-1,3-propanediol

HCID 224393CAS 5428-02-4

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Grundinformationen

Standard-SMILES: O=[N+]([O-])C(CO)(CO)c1ccccc1
InChIKey: AJRYCRIQZBMNEO-UHFFFAOYSA-N
Summenformel: C9H11NO4
Durchschnittliche Molmasse: 197,19 g/mol
Monoisotopische Masse: 197,06880783

Namen und Bezeichner

Bevorzugter Name: 2-Nitro-2-phenyl-1,3-propanediol
IUPAC: 2-nitro-2-phenylpropane-1,3-diol
Englischer Name: 2-Nitro-2-phenylpropane-1,3-diol
Summenformel: C9H11NO4
Molmasse: 197.19

Namen und Synonyme

5428-02-42-Nitro-2-phenyl-1,3-propanediolNSC 12791EC 410-360-4RefChem:477143410-360-42-nitro-2-phenylpropane-1,3-diol2-Nitro-2-phenyl-propane-1,3-diolMFCD00218497NSC12791Oprea1_585340SCHEMBL9125322

Weitere Namen anzeigen

NitodiolAURORA KA-5631,3-Propanediol, 2-nitro-2-phenyl-

DTXSID602794772-Nitro-2 Phenyl-1.3-Propanediol2-nitro-2-phenyl-1, 3-propanediolCCG-53029NSC-12791AKOS0052564062- Nitro-2 Phenyl-1, 3-PropanediolMS-20143

Datenbank-Bezeichner

CAS: 5428-02-4
PubChem CID: 224393
DTXSID: DTXSID60279477
EC Number: 410-360-4、686-294-7

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,2
Polarare Oberfläche (TPSA): 86,3 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 3
Schwere Atome: 14
Formalladung: 0
Komplexität: 191

Physikochemische Eigenschaften

Schmelzpunkt: 100 · 100-102°C
Siedepunkt: 396 · 396.0±42.0 °C(Predicted)
Dichte: 1.337 · 1.337±0.06 g/cm3(Predicted)
pka: 12.53 · 12.53±0.10(Predicted)
Aggregatzustand: liquid
InChI: 1S/C9H11NO4/c11-6-9(7-12,10(13)14)8-4-2-1-3-5-8/h1-5,11-12H,6-7H2
InChIKey: AJRYCRIQZBMNEO-UHFFFAOYSA-N
SMILES: [N+](=O)([O-])C(CO)(CO)c1ccccc1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

Danger

H302: Harmful if swallowed [Warning Acute toxicity, oral]；H312: Harmful in contact with skin [Warning Acute toxicity, dermal]；H317: May cause an allergic skin reaction [Warning Sensitization, Skin]；H372 **: Causes damage to organs through prolonged or repeated exposure [Danger Specific target organ toxicity, repeated exposure]；H411: Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P260, P261, P264, P270, P272, P273, P280, P301+P317, P302+P352, P317, P319, P321, P330, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)

Danger

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 15-12-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/9196

Hazard Classes and Categories · 4 Einträge

Acute Tox. 4 (100%)；Acute Tox. 4 (100%)；Skin Sens. 1 (100%)；STOT RE 1 (100%)；Aquatic Chronic 2 (100%)

Acute Tox. 4 (100%)；Acute Tox. 4 (100%)；Skin Sens. 1 (100%)；Eye Dam. 1 (20.8%)；STOT SE 1 (20.8%)；STOT RE 1 (100%)；Aquatic Chronic 2 (100%)

Specific target organ toxicity (repeated exposure) - category 1；Acute toxicity - category 4；Acute toxicity - category 4；Skin sensitisation - category 1；Hazardous to the aquatic environment (chronic) - category 2

Acute Tox. 4 *；Acute Tox. 4 *；STOT RE 1；Skin Sens. 1；Aquatic Chronic 2

Regulatorische Informationen

Regulatory InformationStatus: Active Update: 15-12-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/9196

Sicherheitsdaten

wgk: WGK 3
ridadr: 3077
risk_code: 21/22-39-41-43-51/53-48/25
hazard_code: T,N
safety_code: 45-53-61
hazard_class: IRRITANT
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 3 OralAcute Tox. 4 DermalAquatic Chronic 2