2-[(4-chloro-2-nitrophenyl)amino]ethan-1-ol

• ChemBase ID: 152550
• Molecular Formular: C8H9ClN2O3
• Molecular Mass: 216.62166
• Monoisotopic Mass: 216.03016984
• SMILES: c1cc(c(cc1Cl)[N+](=O)[O-])NCCO
• Canonical SMILES: OCCNc1ccc(cc1[N+](=O)[O-])Cl
• InChI: InChI=1S/C8H9ClN2O3/c9-6-1-2-7(10-3-4-12)8(5-6)11(13)14/h1-2,5,10,12H,3-4H2
• InChIKey: LGGKGPQFSCBUOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chloro-2-nitrophenyl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[(4-chloro-2-nitrophenyl)amino]ethanol
• Synonyms: 2-(4-Chloro-2-nitroanilino)ethanol; 4-Chloro-N-(2-hydroxyethyl)-2-nitroaniline; 2-((4-Chloro-2-nitrophenyl)amino)ethanol; 2-(4-氯-2-硝基苯胺)乙醇; 4-氯-N-(2-羟基乙基)-2-硝基苯胺

Database IDs

• CAS Number: 59320-13-7
• EC Number: 413-280-8
• MDL Number: MFCD00545922
• Beilstein Number: 2213635
• PubChem SID: 162246695; 24854935
• PubChem CID: 5182864

CALCULATED PROPERTIES

• Acid pKa: 13.478515
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9499508
• LogD (pH = 7.4): 1.9499505
• Log P: 1.9499508
• Molar Refractivity: 53.6694 cm^3
• Polarizability: 19.626541 Å^3
• Polar Surface Area: 75.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-108 °C

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-51/53
• Safety Statements: 22-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H411
• GHS Precautionary statements: P273
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: ≥98.0%; 95+%
• Empirical Formula (Hill Notation): C8H9ClN2O3

DETAILS

Sigma Aldrich - 24855

Packaging
10 g in poly bottle