methyl 2-chloro-3-(4-chlorophenyl)propanoate

• ChemBase ID: 158123
• Molecular Formular: C10H10Cl2O2
• Molecular Mass: 233.0912
• Monoisotopic Mass: 232.00578492
• SMILES: COC(=O)C(Cc1ccc(cc1)Cl)Cl
• Canonical SMILES: COC(=O)C(Cc1ccc(cc1)Cl)Cl
• InChI: InChI=1S/C10H10Cl2O2/c1-14-10(13)9(12)6-7-2-4-8(11)5-3-7/h2-5,9H,6H2,1H3
• InChIKey: YJKIALIXRCSISK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloro-3-(4-chlorophenyl)propanoate
• IUPAC Traditional name: chlorfenprop methyl
• Synonyms: Chlorophenprop-methyl; Chlorofenprop-methyl

Database IDs

• CAS Number: 14437-17-3
• EC Number: 238-413-5
• MDL Number: MFCD00055268
• Beilstein Number: 2331933
• PubChem SID: 24868857; 162252259
• PubChem CID: 26693

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2890275
• LogD (pH = 7.4): 3.2890275
• Log P: 3.2890275
• Molar Refractivity: 56.0837 cm^3
• Polarizability: 22.206636 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: UE8840000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 21/22-50/53
• Safety Statements: 36/37-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H410
• GHS Precautionary statements: P273-P280-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2810 6.1/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C10H10Cl2O2

DETAILS

Sigma Aldrich - 45381

Legal Information
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