octan-2-yl 2-(4-chloro-2-methylphenoxy)propanoate

• ChemBase ID: 157883
• Molecular Formular: C18H27ClO3
• Molecular Mass: 326.85818
• Monoisotopic Mass: 326.1648724
• SMILES: CCCCCCC(C)OC(=O)C(C)Oc1ccc(cc1C)Cl
• Canonical SMILES: CCCCCCC(OC(=O)C(Oc1ccc(cc1C)Cl)C)C
• InChI: InChI=1S/C18H27ClO3/c1-5-6-7-8-9-14(3)21-18(20)15(4)22-17-11-10-16(19)12-13(17)2/h10-12,14-15H,5-9H2,1-4H3
• InChIKey: FZXUXQSWWHWPNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octan-2-yl 2-(4-chloro-2-methylphenoxy)propanoate
• IUPAC Traditional name: octan-2-yl 2-(4-chloro-2-methylphenoxy)propanoate
• Synonyms: Mecoprop-2-octyl ester; 2-甲-4-氯丙酸-2-辛酯

Database IDs

• CAS Number: 28473-03-2
• EC Number: 249-046-5
• MDL Number: MFCD00144733
• PubChem SID: 24863570; 162252019
• PubChem CID: 62831

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.1998625
• LogD (pH = 7.4): 6.1998625
• Log P: 6.1998625
• Molar Refractivity: 89.8102 cm^3
• Polarizability: 35.649376 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 100 °C; 212 °F

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-43-50/53
• Safety Statements: 13-36/37-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317-H400
• GHS Precautionary statements: P273-P280
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3082 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C18H27ClO3

DETAILS

Sigma Aldrich - 37871

Legal Information
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