5-Bromoacenaphthene
Basic information
- CAS
2051-98-1- Standard SMILES
Brc1ccc2c3c(cccc13)CC2- InChIKey
QALKJGMGKYKMKE-UHFFFAOYSA-N- Molecular formula
- C12H9Br
- Average molar mass
- 233.1 g/mol
- Monoisotopic mass
- 231.98876
Names & identifiers
- Preferred name
- 5-Bromoacenaphthene
- IUPAC
- 5-bromo-1,2-dihydroacenaphthylene
- English name
- 5-Bromoacenaphthene
- Molecular formula
- C12H9Br
- Molecular weight
- 233.1
Names & synonyms
5-Bromoacenaphthene2051-98-15-Bromo-1,2-dihydroacenaphthyleneACENAPHTHYLENE, 5-BROMO-1,2-DIHYDRO-Acenaphthene, 5-bromo-46D4BK9PRBEINECS 218-138-7NSC 59823NSC-59823QALKJGMGKYKMKE-UHFFFAOYSA-DTXSID40174512RefChem:102195
Show more names
AKOS 515-Bromoacenaphth5-Bromacenaphthen5-Bromoacenaphtene5-bromoacetophenone5-BROMOACENAPHTHENE 94%5-Bromoacenaphthene,94%5-Bromoacenaphthene >
Acenaphthene, 5-bromo-(8CI)DTXCID8097003Acenaphthylene, 5-bromo-1,2-dihydro-(9CI)218-138-7InChI=1/C12H9Br/c13-11-7-6-9-5-4-8-2-1-3-10(11)12(8)9/h1-3,6-7H,4-5H2QALKJGMGKYKMKE-UHFFFAOYSA-NMFCD00003809STL419942
Database identifiers
- CAS
2051-98-1- PubChem CID
- 74923
- DTXSID
DTXSID40174512- UNII
- 46D4BK9PRB
- EC Number
- 218-138-7
- Nikkaji
- J21.019F
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 0
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 201
Experimental & physicochemical properties
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Physicochemical properties
- Melting point
- 54 · 54-56 °C(lit.)
- Boiling point
- 335 °C · 335 °C(lit.)
- Density
- 1.4095 · 1.4095 (rough estimate)
- refractive index
- 1.6565 · 1.6565 (estimate)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Refrigerator
- solubility
- Chloroform, Methanol (Slightly)
- form
- Solid
- color
- Light Yellow
- InChI
- InChI=1S/C12H9Br/c13-11-7-6-9-5-4-8-2-1-3-10(11)12(8)9/h1-3,6-7H,4-5H2
- InChIKey
- QALKJGMGKYKMKE-UHFFFAOYSA-N
- SMILES
- C1C2C3C(C=CC=2)=C(Br)C=CC=3C1
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- wgk
- 3
- hs_code
- 2903999090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Chemistry & industry
Applications
Uses5-Bromoacenaphthene serves as a precursor for synthesizing 5,6-dibromoacenaphthene and 5-bromo-6-chloroacenaphthene. It undergoes ring bromination with hypobromous acid in dioxane to yield 5,6-dibromoacenaphthene, or reacts with bromine to form 3,5- and 3,6-dibromo isomers. The compound also participates in further substitution reactions, including acylation and nitration[1].
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
3 records
Compound notes
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