6-nitrohexanoic acid

• ChemBase ID: 149231
• Molecular Formular: C6H11NO4
• Molecular Mass: 161.15584
• Monoisotopic Mass: 161.06880784
• SMILES: C(CCC(=O)O)CC[N+](=O)[O-]
• Canonical SMILES: OC(=O)CCCCC[N+](=O)[O-]
• InChI: InChI=1S/C6H11NO4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)
• InChIKey: RDMHCTBEKVBKLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitrohexanoic acid
• IUPAC Traditional name: 6-nitrohexanoic acid
• Synonyms: 6-Nitrocaproic acid; 6-Nitrohexanoic acid; 6-硝基己酸

Database IDs

• CAS Number: 10269-96-2
• MDL Number: MFCD00075346
• PubChem SID: 24861386; 162243399
• PubChem CID: 4071245

CALCULATED PROPERTIES

• Acid pKa: 3.9489973
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6462708
• LogD (pH = 7.4): -2.2828624
• Log P: 0.9123292
• Molar Refractivity: 37.3286 cm^3
• Polarizability: 14.371446 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 21-22 °C(lit.)
• Boiling Point: 136 °C/0.3 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.186 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.459(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: O2N(CH2)5CO2H

DETAILS

Sigma Aldrich - 346268

Packaging
1 g in glass bottle