(1S)-1-(4-nitrophenyl)ethan-1-amine hydrochloride

• ChemBase ID: 150874
• Molecular Formular: C8H11ClN2O2
• Molecular Mass: 202.63814
• Monoisotopic Mass: 202.05090528
• SMILES: C[C@@H](c1ccc(cc1)[N+](=O)[O-])N.Cl
• Canonical SMILES: C[C@@H](c1ccc(cc1)[N+](=O)[O-])N.Cl
• InChI: InChI=1S/C8H10N2O2.ClH/c1-6(9)7-2-4-8(5-3-7)10(11)12;/h2-6H,9H2,1H3;1H/t6-;/m0./s1
• InChIKey: CZQQGVFHLSBEDV-RGMNGODLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(4-nitrophenyl)ethan-1-amine hydrochloride
• IUPAC Traditional name: (1S)-1-(4-nitrophenyl)ethanamine hydrochloride
• Synonyms: (S)-1-(4-Nitrophenyl)ethylamine hydrochloride; (S)-α-Methyl-4-nitrobenzylamine hydrochloride; (S)-1-(4-硝基苯基)乙胺 盐酸盐; (S)-4-硝基-α-甲基苄基胺 盐酸盐

Database IDs

• CAS Number: 132873-57-5
• MDL Number: MFCD00066312
• PubChem SID: 24860686; 162245034
• PubChem CID: 16212176

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5325971
• LogD (pH = 7.4): -0.5955855
• Log P: 1.4555734
• Molar Refractivity: 46.2749 cm^3
• Polarizability: 17.394548 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248-250 °C; 248-250 °C(lit.)
• Optical Rotation: [α]20/D -7.2±0.5°, c = 1% in 0.05 M NaOH; [α]25/D -6.5°, c = 1 in 0.05 M NaOH

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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: ≥99.0% (HPLC); 97%
• Grade: puriss.
• Linear Formula: O2NC6H4CH(CH3)NH2 · HCl

DETAILS

Sigma Aldrich - 339822

Packaging
1 g in glass bottle