[(2S)-1-(4-nitrophenyl)pyrrolidin-2-yl]methanol

• ChemBase ID: 59029
• Molecular Formular: C11H14N2O3
• Molecular Mass: 222.24046
• Monoisotopic Mass: 222.10044232
• SMILES: N1([C@@H](CCC1)CO)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: OC[C@@H]1CCCN1c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C11H14N2O3/c14-8-11-2-1-7-12(11)9-3-5-10(6-4-9)13(15)16/h3-6,11,14H,1-2,7-8H2/t11-/m0/s1
• InChIKey: HCVBBVTZZJFVLA-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S)-1-(4-nitrophenyl)pyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2S)-1-(4-nitrophenyl)pyrrolidin-2-yl]methanol
• Synonyms: [(2S)-1-(4-Nitrophenyl)pyrrolidin-2-yl]methanol; (S)-(-)-1-(4-Nitrophenyl)-2-pyrrolidinemethanol

Database IDs

• CAS Number: 88422-19-9
• MDL Number: MFCD00075572
• PubChem SID: 24863144; 162063792
• PubChem CID: 11447382

CALCULATED PROPERTIES

• Acid pKa: 15.09936
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7967364
• LogD (pH = 7.4): 1.7967364
• Log P: 1.7967364
• Molar Refractivity: 61.3148 cm^3
• Polarizability: 22.457785 Å^3
• Polar Surface Area: 69.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115-116 °C(lit.)
• Optical Rotation: [α]20/D -95.7°, c = 1 in methanol
• Absorption Wavelength: λmax 393 nm

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C11H14N2O3

DETAILS

Sigma Aldrich - 372048

Application
NLO material
Packaging
5 g in glass bottle