4-Bromobenzo-18-crown-6

• CAS: 75460-28-5
• Catalog Number: ACM75460285
• Category: Bromine Series
• Molecular Weight: 391.25
• Molecular Formula: C₁₆H₂₃BrO₆
• Synonyms: CBDivE_013861, MLS000573211, ZINC04134428, CID2734267, SMR000184462, T0400-2028, 18-bromo-2,3,5,6,8,9,11,12,14,15-decahydro-1,4,7,10,13,16-benzohexaoxacyclooctadecine, 75460-28-5
• IUPAC Name: 21-bromo-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene
• SMILES: C1COCCOCCOC2=C(C=CC(=C2)Br)OCCOCCO1
• InChI Key: XHHZIFBFFGIFNI-UHFFFAOYSA-N
• Boiling Point: 490.1ºC at 760 mmHg
• Melting Point: 78-80ºC(lit.)
• Flash Point: 204.9ºC
• Density: 1.255g/cm³
• Appearance: white powder
• Exact Mass: 390.06800
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Safety Description: S24/25

Custom Q&A

What is the molecular formula of 4-Bromobenzo-18-crown-6?

The molecular formula of 4-Bromobenzo-18-crown-6 is C16H23BrO6.

When was 4-Bromobenzo-18-crown-6 first created?

4-Bromobenzo-18-crown-6 was first created on July 19, 2005.

What is the molecular weight of 4-Bromobenzo-18-crown-6?

The molecular weight of 4-Bromobenzo-18-crown-6 is 391.25 g/mol.

What is the IUPAC name of 4-Bromobenzo-18-crown-6?

The IUPAC name of 4-Bromobenzo-18-crown-6 is 20-bromo-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene.

What is the Canonical SMILES representation of 4-Bromobenzo-18-crown-6?

The Canonical SMILES representation of 4-Bromobenzo-18-crown-6 is C1COCCOCCOC2=C(C=CC(=C2)Br)OCCOCCO1.

What is the InChIKey of 4-Bromobenzo-18-crown-6?

The InChIKey of 4-Bromobenzo-18-crown-6 is XHHZIFBFFGIFNI-UHFFFAOYSA-N.

How many hydrogen bond acceptors does 4-Bromobenzo-18-crown-6 have?

4-Bromobenzo-18-crown-6 has 6 hydrogen bond acceptors.

What is the topological polar surface area of 4-Bromobenzo-18-crown-6?

The topological polar surface area of 4-Bromobenzo-18-crown-6 is 55.4Ų.

Does 4-Bromobenzo-18-crown-6 have any defined or undefined atom stereocenters?

No, 4-Bromobenzo-18-crown-6 does not have any defined or undefined atom stereocenters.

Is 4-Bromobenzo-18-crown-6 a canonicalized compound?

Yes, 4-Bromobenzo-18-crown-6 is a canonicalized compound.

Synthetic Use

Upstream Synthesis Route 1

• 14098-24-9

• 75460-28-5

Reference: [1]Chemistry Letters,1986,p. 1467 - 1470
[2]Journal of Organometallic Chemistry,1988,vol. 346,p. 267 - 276

Downstream Synthesis Route 1

• 75460-28-5
• 1079-66-9

• 107163-52-0

Reference: [1]Okano, Tamon; Iwahara, Masahiro; Suzuki, Takayoshi; Konishi, Hisatoshi; Kiji, Jitsuo
[Chemistry Letters, 1986, p. 1467 - 1470]
[2]Okano, Tamon; Iwahara, Masahiro; Konishi, Hisatoshi; Kiji, Jitsuo
[Journal of Organometallic Chemistry, 1988, vol. 346, p. 267 - 276]

Downstream Synthesis Route 2

• 75460-28-5

• 60835-74-7
• 14098-24-9

Reference: [1]Russian Chemical Bulletin,1995,vol. 44,p. 116 - 123
Izvestiya Akademi Nauk, Seriya Khimicheskaya,1995,p. 121 - 128

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