dibutyl [1-(butylamino)cyclohexyl]phosphonate

• ChemBase ID: 156689
• Molecular Formular: C18H38NO3P
• Molecular Mass: 347.472981
• Monoisotopic Mass: 347.25893071
• SMILES: CCCCNC1(CCCCC1)P(=O)(OCCCC)OCCCC
• Canonical SMILES: CCCCNC1(CCCCC1)P(=O)(OCCCC)OCCCC
• InChI: InChI=1S/C18H38NO3P/c1-4-7-15-19-18(13-11-10-12-14-18)23(20,21-16-8-5-2)22-17-9-6-3/h19H,4-17H2,1-3H3
• InChIKey: NMBXMBCZBXUXAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dibutyl [1-(butylamino)cyclohexyl]phosphonate
• IUPAC Traditional name: buminafos
• Synonyms: Buminafos; 除草剂 Buminafos

Database IDs

• CAS Number: 51249-05-9
• EC Number: 257-085-4
• MDL Number: MFCD01311811
• Beilstein Number: 2289568
• PubChem SID: 162250826; 24863595
• PubChem CID: 39966

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5989048
• LogD (pH = 7.4): 4.3387136
• Log P: 5.343089
• Molar Refractivity: 97.2692 cm^3
• Polarizability: 39.340355 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: SZ6900000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C18H38NO3P

DETAILS

Sigma Aldrich - 37892

Legal Information
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