1-Bromo-4-Butylbenzene

• CAS: 41492-05-1
• Catalog Number: ACM41492051
• Category: Bromine Series
• Molecular Weight: 213.11
• Molecular Formula: C10H13Br
• Synonyms: p-Bromo-n-butylbenzene
• IUPAC Name: 1-bromo-4-butylbenzene
• Canonical SMILES: CCCCC1=CC=C(C=C1)Br
• InChI: InChI=1S/C10H13Br/c1-2-3-4-9-5-7-10(11)8-6-9/h5-8H,2-4H2,1H3
• InChI Key: BRGVKVZXDWGJBX-UHFFFAOYSA-N
• Boiling Point: 242 °C
• Melting Point: -25.5 °C
• Density: 1.208 g/ml
• Appearance: Colorless to light yellow liquid
• Complexity: 93
• Covalently-Bonded Unit Count: 1
• EC Number: 472-210-4;609-932-8
• Exact Mass: 212.02006g/mol
• Formal Charge: 0
• Hazard Statements: H315 : Causes skin irritation.H319 : Causes serious eye irritation.
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Heavy Atom Count: 11
• MDL Number: MFCD00040934
• Monoisotopic Mass: 212.02006g/mol
• Precautionary Statements: P264 : Wash skin thoroughly after handling.P280 : Wear protective gloves/ eye protection/ face protection.P337 + P313 : If eye irritation persists: Get medical advice/ attention.P305 + P351 + P338 : IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.P302 + P352 : IF ON SKIN: Wash with plenty of soap and water.P332 + P313 : If skin irritation occurs: Get medical advice/ attention.P362 : Take off contaminated clothing and wash before reuse.
• Refractive Index: 1.53
• RIDADR: UN 3077 9 / PGIII
• Rotatable Bond Count: 3
• Signal Word: Warning
• Specific Gravity: 1.24
• Symbol: GHS05
• XLogP3: 4.4

Custom Q&A

What is the molecular formula of 1-Bromo-4-butylbenzene?

The molecular formula is C10H13Br.

When was the compound created and last modified?

The compound was created on March 27, 2005, and last modified on December 2, 2023.

What is the IUPAC name of 1-Bromo-4-butylbenzene?

The IUPAC name is 1-bromo-4-butylbenzene.

What is the Canonical SMILES of the compound?

The Canonical SMILES is CCCCC1=CC=C(C=C1)Br.

How many hydrogen bond donor counts are there in 1-Bromo-4-butylbenzene?

There are 0 hydrogen bond donor counts.

What is the XLogP3 value of the compound?

The XLogP3 value is 4.4.

What is the exact mass of 1-Bromo-4-butylbenzene?

The exact mass is 212.02006 g/mol.

How many rotatable bond counts are there in the compound?

There are 3 rotatable bond counts.

What is the complexity value of the compound?

The complexity value is 93.

Is the compound canonicalized?

Yes, the compound is canonicalized.