12-chlorododec-5-yne

• ChemBase ID: 295637
• Molecular Formular: C12H21Cl
• Molecular Mass: 200.74814
• Monoisotopic Mass: 200.13317835
• SMILES: ClCCCCCCC#CCCCC
• Canonical SMILES: CCCCC#CCCCCCCCl
• InChI: InChI=1S/C12H21Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-4,7-12H2,1H3
• InChIKey: DJJGBABLSKSRGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-chlorododec-5-yne
• IUPAC Traditional name: 12-chlorododec-5-yne
• Synonyms: n-Butyl 6-chlorohexyl acetylene; 1-Chloro-7-dodecyne; 12-Chloro-5-dodecyne; 12-氯-5-十二炔

Database IDs

• CAS Number: 42513-36-0
• EC Number: 255-864-3
• MDL Number: MFCD00464356
• PubChem SID: 180681168
• PubChem CID: 123509

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.30117
• LogD (pH = 7.4): 5.30117
• Log P: 5.30117
• Molar Refractivity: 61.3553 cm^3
• Polarizability: 23.553898 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• TSCA Listed: 是

Product Information

• Purity: 98%