5-chloro-2,4-dimethoxyaniline

• ChemBase ID: 89388
• Molecular Formular: C8H10ClNO2
• Molecular Mass: 187.6235
• Monoisotopic Mass: 187.04000625
• SMILES: Nc1c(cc(c(c1)Cl)OC)OC
• Canonical SMILES: COc1cc(OC)c(cc1N)Cl
• InChI: InChI=1S/C8H10ClNO2/c1-11-7-4-8(12-2)6(10)3-5(7)9/h3-4H,10H2,1-2H3
• InChIKey: OLCMNCWEUMBNIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2,4-dimethoxyaniline
• IUPAC Traditional name: aniline,2,4-dimethoxy-5-chloro
• Synonyms: 5-Chloro-2,4-dimethoxyaniline; 5-Chloro-2,4-dimethoxyaniline; 5-氯-2,4-二甲氧基苯胺

Database IDs

• CAS Number: 97-50-7
• EC Number: 202-586-5
• MDL Number: MFCD00025752
• Beilstein Number: 2211013
• PubChem SID: 162076268; 24862121
• PubChem CID: 66807

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4095881
• LogD (pH = 7.4): 1.4327189
• Log P: 1.433022
• Molar Refractivity: 48.4896 cm^3
• Polarizability: 18.42371 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 36/37/38-51/53
• Safety Statements: 26-61
• 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
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C8H10ClNO2

DETAILS

MP Biomedicals - 05201838

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 35991

Legal Information
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