3-Bromomethylbenzaldehyde

• CAS: 82072-23-9
• Catalog Number: ACM82072239
• Category: Bromine Series
• Molecular Weight: 199.04
• Molecular Formula: C8H7OBr
• Synonyms: 3-(bromomethyl)benzaldehyde, 82072-23-9, 3-bromomethylbenzaldehyde, SBB052151, AG-H-28968, ZINC04200694, PubChem17017, a-Bromo-m-tolualdehyde;, AC1OFHT0, KSC447Q4H, Benzaldehyde, 3-(bromomethyl)-, CTK3E7843, MolPort-000-145-267, ANW-46635, CL8311, AKOS005257291, AS04511, AK-54641, EN000515, KB-30591
• IUPAC Name: 3-(bromomethyl)benzaldehyde
• Canonical SMILES: C1=CC(=CC(=C1)CBr)C=O
• InChI Key: OEPGAYXSRGROSQ-UHFFFAOYSA-N
• Boiling Point: 269.742ºC at 760 mmHg
• Melting Point: 49ºC
• Flash Point: 101.268ºC
• Density: 1.524g/cm³
• Exact Mass: 197.96800
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Safety Description: 22-26-36/37/39-45

Custom Q&A

What is the molecular formula of 3-Bromomethylbenzaldehyde?

The molecular formula of 3-Bromomethylbenzaldehyde is C8H7BrO.

What is the molecular weight of 3-Bromomethylbenzaldehyde?

The molecular weight of 3-Bromomethylbenzaldehyde is 199.04 g/mol.

What is the IUPAC name of 3-Bromomethylbenzaldehyde?

The IUPAC name of 3-Bromomethylbenzaldehyde is 3-(bromomethyl)benzaldehyde.

What is the InChI of 3-Bromomethylbenzaldehyde?

The InChI of 3-Bromomethylbenzaldehyde is InChI=1S/C8H7BrO/c9-5-7-2-1-3-8(4-7)6-10/h1-4,6H,5H2.

What is the InChIKey of 3-Bromomethylbenzaldehyde?

The InChIKey of 3-Bromomethylbenzaldehyde is OEPGAYXSRGROSQ-UHFFFAOYSA-N.

What is the canonical SMILES of 3-Bromomethylbenzaldehyde?

The canonical SMILES of 3-Bromomethylbenzaldehyde is C1=CC(=CC(=C1)C=O)CBr.

What is the CAS number of 3-Bromomethylbenzaldehyde?

The CAS number of 3-Bromomethylbenzaldehyde is 82072-23-9.

What is the EC number of 3-Bromomethylbenzaldehyde?

The EC number of 3-Bromomethylbenzaldehyde is 690-682-1.

What is the XLogP3 value of 3-Bromomethylbenzaldehyde?

The XLogP3 value of 3-Bromomethylbenzaldehyde is 2.1.

Is 3-Bromomethylbenzaldehyde a canonicalized compound?

Yes, 3-Bromomethylbenzaldehyde is a canonicalized compound.

Synthetic Use

Upstream Synthesis Route 1

• 28188-41-2

• 82072-23-9

Reference: [1] Patent: US2012/46247, 2012, A1, . Location in patent: Page/Page column 29

Upstream Synthesis Route 2

• 52010-98-7

• 82072-23-9

Reference: [1] Journal of Organometallic Chemistry, 2010, vol. 695, # 1, p. 82 - 89

Upstream Synthesis Route 3

• 7647-01-0
• 28188-41-2

• 82072-23-9

Reference: [1] Patent: US2011/150836, 2011, A1,

Downstream Synthesis Route 1

• 109-97-7
• 82072-23-9

• 133671-91-7

Reference: [1]Journal of the American Chemical Society,1997,vol. 119,p. 7726 - 7733
[2]Journal of Organic Chemistry,1991,vol. 56,p. 3470 - 3472
[3]Journal of the American Chemical Society,1991,vol. 113,p. 4208 - 4218
[4]Journal of the American Chemical Society,1992,vol. 114,p. 4889 - 4898
[5]Journal of the American Chemical Society,2018,vol. 140,p. 13835 - 13842

Downstream Synthesis Route 2

• 109-97-7
• 82072-23-9
• 620-23-5

• 139408-01-8

Reference: [1]Journal of Organic Chemistry,1992,vol. 57,p. 2169 - 2173

* For details of the synthesis route, please refer to the original source to ensure accuracy.