methyl 3,6-dichloro-2-methoxybenzoate

• ChemBase ID: 156945
• Molecular Formular: C9H8Cl2O3
• Molecular Mass: 235.06402
• Monoisotopic Mass: 233.98504948
• SMILES: COc1c(ccc(c1C(=O)OC)Cl)Cl
• Canonical SMILES: COC(=O)c1c(Cl)ccc(c1OC)Cl
• InChI: InChI=1S/C9H8Cl2O3/c1-13-8-6(11)4-3-5(10)7(8)9(12)14-2/h3-4H,1-2H3
• InChIKey: AWSBKDYHGOOSML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,6-dichloro-2-methoxybenzoate
• IUPAC Traditional name: methyl 3,6-dichloro-2-methoxybenzoate
• Synonyms: Methyl 3,6-dichloro-2-methoxybenzoate; Dicamba methyl ester; 3,6-二氯-2-甲氧基苯甲酸甲酯; 麦草畏甲酯

Database IDs

• CAS Number: 6597-78-0
• MDL Number: MFCD00056244
• PubChem SID: 162251082; 24860890; 24899124
• PubChem CID: 81070

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0271409
• LogD (pH = 7.4): 3.0271409
• Log P: 3.0271409
• Molar Refractivity: 54.1561 cm^3
• Polarizability: 21.178797 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38-52/53
• Safety Statements: 26-61
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 100 mg
• Empirical Formula (Hill Notation): C9H8Cl2O3

DETAILS

Sigma Aldrich - 34102

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH