3-chloro-5-methoxybenzoic acid

• ChemBase ID: 77844
• Molecular Formular: C8H7ClO3
• Molecular Mass: 186.59238
• Monoisotopic Mass: 186.00837176
• SMILES: OC(=O)c1cc(cc(c1)Cl)OC
• Canonical SMILES: COc1cc(Cl)cc(c1)C(=O)O
• InChI: InChI=1S/C8H7ClO3/c1-12-7-3-5(8(10)11)2-6(9)4-7/h2-4H,1H3,(H,10,11)
• InChIKey: RRVHCVOVXPMKGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-methoxybenzoic acid
• IUPAC Traditional name: 3-chloro-5-methoxybenzoic acid
• Synonyms: 3-Carboxy-5-chloroanisole; 5-Chloro-m-anisic acid; 3-Chloro-5-methoxybenzoic acid; 3-Chloro-5-methoxybenzoic acid; 3-氯-5-甲氧基苯甲酸

Database IDs

• CAS Number: 82477-67-6
• MDL Number: MFCD01317994
• PubChem SID: 162042695
• PubChem CID: 12909341

CALCULATED PROPERTIES

• Acid pKa: 3.661447
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.24115556
• LogD (pH = 7.4): -1.2433945
• Log P: 2.077202
• Molar Refractivity: 44.5822 cm^3
• Polarizability: 17.133488 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172-176 °C; 172-179°C

Safety Information

• Storage Warning: Harmful/Irritant
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36/37; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C8H7ClO3

DETAILS

Sigma Aldrich - 696374

Packaging
1, 5 g in glass bottle