CAS 3279-07-0 Phenol, 4-(1,1-dimethylethyl)-2-nitro- (HCID 18661)

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Grundinformationen

CAS: 3279-07-0
Standard-SMILES: CC(C)(C)c1ccc(O)c([N+](=O)[O-])c1
InChIKey: IHGNADPMUSNTJW-UHFFFAOYSA-N
Summenformel: C10H13NO3
Durchschnittliche Molmasse: 195,21 g/mol
Monoisotopische Masse: 195,08954328

Namen und Bezeichner

Bevorzugter Name: Phenol, 4-(1,1-dimethylethyl)-2-nitro-
IUPAC: 4-tert-butyl-2-nitrophenol
Lokaler Name: 4-tert-Butyl-2-nitrophenol
Englischer Name: 4-tert-Butyl-2-nitrophenol
Summenformel: C10H13NO3
Molmasse: 195.22

Namen und Synonyme

4-tert-Butyl-2-nitrophenol3279-07-02-Nitro-4-tert-butylphenolPhenol, 4-(1,1-dimethylethyl)-2-nitro-Q94NDU9GTFEINECS 221-914-8NSC-36629DTXSID9074642NSC 366294-(1,1-DIMETHYLETHYL)-2-NITROPHENOLRefChem:172798DTXCID2038574

Weitere Namen anzeigen

4-T-BUTYL-2-NITROPHENOL2-Nitryl-4-tert-butylphenolO-NITRO-P-(TERT)BUTYL PHENOL4-tert-Butyl-2-nitrophenol >4-TERT-BUTYL-2-NITROPHENOL 98+%4-tert-Butyl-2-nitrophenol ISO 9001：2015 REACH

InChI=1/C10H13NO3/c1-10(2,3)7-4-5-9(12)8(6-7)11(13)14/h4-6,12H,1-3H4-(TERT-BUTYL)-2-NITROPHENOLMFCD001918884-tert.-butyl-2-nitrophenolPhenol, 4-(1,1-dimethylethyl)-2-nitroNSC36629UNII-Q94NDU9GTFo-nitro-p-t-butyl-phenol

Datenbank-Bezeichner

CAS: 3279-07-0
PubChem CID: 18661
DTXSID: DTXSID9074642

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,7
Polarare Oberfläche (TPSA): 66,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 14
Formalladung: 0
Komplexität: 216

Experimentelle und physikochemische Eigenschaften

Kovats Retention Index1361

Physikochemische Eigenschaften

Schmelzpunkt: 27 · 27-29 °C(lit.)
Siedepunkt: 97 °C1 · 97 °C1 mm Hg(lit.)
Dichte: 1.12 g/mL · 1.12 g/mL at 25 °C(lit.)
Brechungsindex: 1.55 · 1.5500-1.5530
Flammpunkt: 230 °F · >230 °F
storage temp.: 2 · 2-8°C
Löslichkeit: Chloroform (Sparingly), DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: Yellow to Dark Yellow Oil to Semi-Solid
pka: 7.37 · 7.37±0.14(Predicted)
Farbe: Orange to Brown
Stabilität: Hygroscopic
InChI: 1S/C10H13NO3/c1-10(2,3)7-4-5-9(12)8(6-7)11(13)14/h4-6,12H,1-3H3

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.