3-bromobenzaldehyde

• ChemBase ID: 8797
• Molecular Formular: C7H5BrO
• Molecular Mass: 185.018
• Monoisotopic Mass: 183.95237678
• SMILES: c1cc(cc(c1)C=O)Br
• Canonical SMILES: O=Cc1cccc(c1)Br
• InChI: InChI=1S/C7H5BrO/c8-7-3-1-2-6(4-7)5-9/h1-5H
• InChIKey: SUISZCALMBHJQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromobenzaldehyde
• IUPAC Traditional name: benzaldehyde, 3-bromo-
• Synonyms: 3-Bromobenzaldehyde; 3-Bromobenzaldehyde; m-Bromobenzaldehyde; 3-Bromobenzaldehyde 97%; 3-溴苯甲醛

Database IDs

• CAS Number: 3132-99-8
• EC Number: 221-526-9
• MDL Number: MFCD00003345
• Beilstein Number: 1634534
• PubChem SID: 160972104; 24850012; 24891855
• PubChem CID: 76583

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4545007
• LogD (pH = 7.4): 2.4545007
• Log P: 2.4545007
• Molar Refractivity: 40.2648 cm^3
• Polarizability: 15.051886 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: very faintly to deep brownish-yellow
• Melting Point: 18-21 °C(lit.); 18-21°C; 18-21°C
• Boiling Point: 228-230°C; 233-236 °C(lit.); 233-236°C; 234-236°C
• Flash Point: 204.8 °F; 96 °C; 96°C; 96°C(204°F)
• Density: 1.580; 1.587; 1.587 g/mL at 25 °C(lit.)
• Refractive Index: 1.594; 1.5940; n20/D 1.593(lit.); n20/D 1.594

Safety Information

• Storage Warning: Air Sensitive; Harmful/Irritant/Light Sensitive/Air Sensitive/Store under Argon; IRRITANT
• RTECS: CU4820000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 22-36/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: true; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319; H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280H-P305+P351+P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥96.0% (GC); 97%
• Grade: purum
• Impurities: ≤2% 3-bromobenzoic acid
• Linear Formula: BrC6H4CHO

DETAILS

Sigma Aldrich - B57206

Packaging
25, 100 g in glass bottle