methyl 6-bromonaphthalene-2-carboxylate

• ChemBase ID: 146546
• Molecular Formular: C12H9BrO2
• Molecular Mass: 265.10266
• Monoisotopic Mass: 263.97859153
• SMILES: COC(=O)c1ccc2cc(ccc2c1)Br
• Canonical SMILES: COC(=O)c1ccc2c(c1)ccc(c2)Br
• InChI: InChI=1S/C12H9BrO2/c1-15-12(14)10-3-2-9-7-11(13)5-4-8(9)6-10/h2-7H,1H3
• InChIKey: JEUBRLPXJZOGPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-bromonaphthalene-2-carboxylate
• IUPAC Traditional name: methyl 6-bromonaphthalene-2-carboxylate
• Synonyms: Methyl 6-bromo-2-naphthoate; Methyl 6-bromo-2-naphthoate; 6-Bromo-2-naphthoic acid methyl ester; 6-溴-2-萘甲酸甲酯; 6-溴-2-萘甲酯

Database IDs

• CAS Number: 33626-98-1
• EC Number: 000-000-0
• MDL Number: MFCD00100408
• Beilstein Number: 2578943
• PubChem SID: 24878396; 162240740
• PubChem CID: 854134

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7349522
• LogD (pH = 7.4): 3.7349522
• Log P: 3.7349522
• Molar Refractivity: 62.1563 cm^3
• Polarizability: 24.945854 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121-123°C; 123-126 °C(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Linear Formula: BrC10H6CO2CH3

DETAILS

Sigma Aldrich - 539406

Packaging
5, 25 g in glass bottle