1-nitro-2-propylbenzene

• ChemBase ID: 151454
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: CCCc1ccccc1[N+](=O)[O-]
• Canonical SMILES: CCCc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C9H11NO2/c1-2-5-8-6-3-4-7-9(8)10(11)12/h3-4,6-7H,2,5H2,1H3
• InChIKey: UGAXDAGIKIVCQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitro-2-propylbenzene
• IUPAC Traditional name: 1-nitro-2-propylbenzene
• Synonyms: 1-Nitro-2-propylbenzene; 1-硝基-2-丙基苯

Database IDs

• CAS Number: 7137-54-4
• MDL Number: MFCD00010864
• PubChem SID: 24858000; 162245607
• PubChem CID: 138939

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3157887
• LogD (pH = 7.4): 3.3157887
• Log P: 3.3157887
• Molar Refractivity: 47.6259 cm^3
• Polarizability: 17.633608 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 133-136 °C/26 mmHg(lit.)
• Flash Point: 105 °C; 221 °F
• Density: 1.082 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.527(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Linear Formula: CH3CH2CH2C6H4NO2

DETAILS

Sigma Aldrich - 298867

Packaging
5 g in glass bottle