(Nitromethyl)benzene

HCID 69321CAS 622-42-4

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Grundinformationen

Standard-SMILES: O=[N+]([O-])Cc1ccccc1
InChIKey: VLZLOWPYUQHHCG-UHFFFAOYSA-N
Summenformel: C7H7NO2
Durchschnittliche Molmasse: 137,14 g/mol
Monoisotopische Masse: 137,04767847

Namen und Bezeichner

Bevorzugter Name: (Nitromethyl)benzene
IUPAC: nitromethylbenzene
Englischer Name: (NITROMETHYL)BENZENE
Summenformel: C7H7NO2
Molmasse: 137.14

Namen und Synonyme

(Nitromethyl)benzenePhenylnitromethaneBenzene, (nitromethyl)-alpha-NitrotolueneNitrophenylmethane.alpha.-NitrotolueneNitrophenylmethane (VAN)NSC 3439TOLUENE,ALPHA-NITRODTXSID7074294RefChem:70182Benzene, (nitromethyl)-(9CI)

Weitere Namen anzeigen

α-Nitrotoluene-NitrotolueneA-NITROTOLUENEToluene, alpha-nitro-1-(Nitromethyl)benzene

DTXCID5043265InChI=1/C7H7NO2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6HVLZLOWPYUQHHCG-UHFFFAOYSA-N622-42-4nitromethylbenzeneToluene, .alpha.-nitro-MFCD00053440nitromethyl-benzene

Datenbank-Bezeichner

CAS: 622-42-4
PubChem CID: 69321
DTXSID: DTXSID7074294
UNII: 623BM52N8A
EC Number: 806-052-8
Nikkaji: J130.643J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,8
Polarare Oberfläche (TPSA): 45,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 10
Formalladung: 0
Komplexität: 113

Experimentelle und physikochemische Eigenschaften

Kovats Retention Index1152

Physikochemische Eigenschaften

Schmelzpunkt: 80.7 °C · 80.7 °C(Solv: ethanol (64-17-5))
Siedepunkt: 251.96 °C · 251.96°C (rough estimate)
Dichte: 1.1596 · 1.1596
Brechungsindex: 1.5323 · 1.5323 (estimate)
storage temp.: 2 · 2-8°C
pka: 6.93 · 6.93±0.10(Predicted)
Aggregatzustand: oil
Farbe: Red to brown
BRN: 1100252 · 1100252
InChI: 1S/C7H7NO2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKey: VLZLOWPYUQHHCG-UHFFFAOYSA-N
SMILES: [N+](=O)([O-])Cc1ccccc1
EPA chemische Informationen: .alpha.-Nitrotoluene (622-42-4)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H301 (97.6%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P301+P316, P321, P330, P405, and P501 (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.；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.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (97.6%)

Sicherheitsdaten

wgk: 3
ridadr: UN 2811 6.1 / PGIII
hs_code: 29042020
risk_code: 20/21/22-36/37/38-25
hazard_code: T
safety_code: 26-36/37/39-45
hazard_class: IRRITANT, TOXIC
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 3 Oral

Chemie und Industrie

Anwendungen

Verwenden(Nitromethyl)benzene is used in method for simultaneously measuring nitrogen and oxygen isotope compounds of natural nitrate and nitrite.