(2R)-2-(4-chloro-2-methylphenoxy)propanoic acid

• ChemBase ID: 158106
• Molecular Formular: C10H11ClO3
• Molecular Mass: 214.64554
• Monoisotopic Mass: 214.03967189
• SMILES: Cc1cc(ccc1O[C@H](C)C(=O)O)Cl
• Canonical SMILES: OC(=O)[C@H](Oc1ccc(cc1C)Cl)C
• InChI: InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)/t7-/m1/s1
• InChIKey: WNTGYJSOUMFZEP-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-(4-chloro-2-methylphenoxy)propanoic acid
• IUPAC Traditional name: (2R)-2-(4-chloro-2-methylphenoxy)propanoic acid
• Synonyms: (R)-2-(4-Chloro-2-methylphenoxy)propionic acid; Mecoprop-P; (R)-2-(4-氯-2-甲基苯氧基)丙酸; 2-甲基-4-氯戊氧基丙酸-P

Database IDs

• CAS Number: 16484-77-8
• EC Number: 240-539-0
• MDL Number: MFCD00144037
• Beilstein Number: 5261833
• PubChem SID: 24862830; 162252242
• PubChem CID: 185588

CALCULATED PROPERTIES

• Acid pKa: 3.465226
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.95470816
• LogD (pH = 7.4): -0.4056939
• Log P: 2.979788
• Molar Refractivity: 52.9457 cm^3
• Polarizability: 20.724642 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >100 °C; >212 °F

Safety Information

• RTECS: UE9755000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-41-51/53
• Safety Statements: 13-26-37/39-46-61
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318-H411
• GHS Precautionary statements: P273-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C10H11ClO3

DETAILS

Sigma Aldrich - 36773

Legal Information
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