N-(cyclopropylmethyl)-2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline

• ChemBase ID: 158486
• Molecular Formular: C14H16F3N3O4
• Molecular Mass: 347.2897496
• Monoisotopic Mass: 347.10929067
• SMILES: CCCN(CC1CC1)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
• Canonical SMILES: CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC1CC1
• InChI: InChI=1S/C14H16F3N3O4/c1-2-5-18(8-9-3-4-9)13-11(19(21)22)6-10(14(15,16)17)7-12(13)20(23)24/h6-7,9H,2-5,8H2,1H3
• InChIKey: ITVQAKZNYJEWKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclopropylmethyl)-2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline
• IUPAC Traditional name: profluralin
• Synonyms: Profluralin; 环丙氟

Database IDs

• CAS Number: 26399-36-0
• EC Number: 247-656-6
• MDL Number: MFCD00055480
• Beilstein Number: 2179006
• PubChem SID: 24869160; 162252622
• PubChem CID: 33500

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.499014
• LogD (pH = 7.4): 4.4990144
• Log P: 4.4990144
• Molar Refractivity: 82.3243 cm^3
• Polarizability: 28.766426 Å^3
• Polar Surface Area: 94.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: XU5785000
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 36-50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H319-H410
• GHS Precautionary statements: P273-P305 + P351 + P338-P501
• 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): C14H16F3N3O4

DETAILS

Sigma Aldrich - 45633

Legal Information
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