2-chloropyridine-4-carboxylic acid

• ChemBase ID: 13659
• Molecular Formular: C6H4ClNO2
• Molecular Mass: 157.55446
• Monoisotopic Mass: 156.99305605
• SMILES: C(=O)(c1ccnc(c1)Cl)O
• Canonical SMILES: Clc1nccc(c1)C(=O)O
• InChI: InChI=1S/C6H4ClNO2/c7-5-3-4(6(9)10)1-2-8-5/h1-3H,(H,9,10)
• InChIKey: QXCOHSRHFCHCHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloropyridine-4-carboxylic acid
• IUPAC Traditional name: 2-chloropyridine-4-carboxylic acid
• Synonyms: 2-Chloropyridine-4-carboxylic acid; 2-Chloropyridine-4-carboxylic acid; 2-Chloroisonicotinic acid; 2-Chloroisonicotinic acid; 2-Chloropyridine-4-carboxylic acid; 2-氯异烟酸; 2-氯吡啶-4-甲酸; 2-氯吡啶-4-羧酸

Database IDs

• CAS Number: 6313-54-8
• EC Number: 000-000-0
• MDL Number: MFCD00191402
• Beilstein Number: 115861
• PubChem SID: 160976966; 24878280
• PubChem CID: 236985

CALCULATED PROPERTIES

• Acid pKa: 3.5784507
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.67878217
• LogD (pH = 7.4): -2.1130676
• Log P: 1.2373781
• Molar Refractivity: 37.0234 cm^3
• Polarizability: 13.805401 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: white to off-white powder
• Melting Point: 230-232°C; 230-232°C; 246 °C (dec.)(lit.)
• Hydrophobicity(logP): 1.555

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%; 99%
• Empirical Formula (Hill Notation): C6H4ClNO2

DETAILS

Sigma Aldrich - 543918

Application
Used in monocomposite films.1
Packaging
5, 25 g in glass bottle