5-bromo-2-methoxybenzaldehyde

• ChemBase ID: 88508
• Molecular Formular: C8H7BrO2
• Molecular Mass: 215.04398
• Monoisotopic Mass: 213.96294146
• SMILES: Brc1cc(c(cc1)OC)C=O
• Canonical SMILES: O=Cc1cc(Br)ccc1OC
• InChI: InChI=1S/C8H7BrO2/c1-11-8-3-2-7(9)4-6(8)5-10/h2-5H,1H3
• InChIKey: IJIBRSFAXRFPPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-methoxybenzaldehyde
• IUPAC Traditional name: 5-bromo-2-methoxybenzaldehyde
• Synonyms: 5-Bromo-2-methoxybenzaldehyde; 5-Bromo-o-anisaldehyde; 5-Bromo-2-methoxybenzaldehyde; 5-Bromo-2-methoxybenzaldehyde 97%; 5-溴-邻茴香醛; 5-溴-2-甲氧基苯甲醛

Database IDs

• CAS Number: 25016-01-7
• EC Number: 246-564-3
• MDL Number: MFCD00003347
• Beilstein Number: 508840
• PubChem SID: 24849423; 162075454
• PubChem CID: 90684

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2968295
• LogD (pH = 7.4): 2.2968295
• Log P: 2.2968295
• Molar Refractivity: 46.728 cm^3
• Polarizability: 17.617266 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114-118°C; 116-119 °C(lit.)
• Hydrophobicity(logP): 2.679

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 98+%; 99%
• Linear Formula: BrC6H3(OCH3)CHO

DETAILS

Sigma Aldrich - 154296

Packaging
25 g in glass bottle