6-bromonaphthalene-2-carboxylic acid

• ChemBase ID: 63499
• Molecular Formular: C11H7BrO2
• Molecular Mass: 251.07608
• Monoisotopic Mass: 249.96294146
• SMILES: O=C(c1ccc2c(ccc(c2)Br)c1)O
• Canonical SMILES: Brc1ccc2c(c1)ccc(c2)C(=O)O
• InChI: InChI=1S/C11H7BrO2/c12-10-4-3-7-5-9(11(13)14)2-1-8(7)6-10/h1-6H,(H,13,14)
• InChIKey: NPMCAVBMOTZUPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromonaphthalene-2-carboxylic acid
• IUPAC Traditional name: 6-bromonaphthalene-2-carboxylic acid
• Synonyms: 6-Bromo-2-naphthoic acid; 6-bromonaphthalene-2-carboxylic acid; 6-Bromo-2-naphthoic acid; 6-溴-2-萘甲酸

Database IDs

• CAS Number: 5773-80-8
• EC Number: 000-000-0
• MDL Number: MFCD01075720
• Beilstein Number: 2328940
• PubChem SID: 162029238
• PubChem CID: 4549852

CALCULATED PROPERTIES

• Acid pKa: 3.9891708
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8691765
• LogD (pH = 7.4): 0.22380963
• Log P: 3.389058
• Molar Refractivity: 57.3872 cm^3
• Polarizability: 22.87565 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 292-296°C
• Hydrophobicity(logP): 3.995

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >95%; 95%; 97%; 98%