Basic information
- CAS
34598-49-7- Standard SMILES
O=C1CCc2cc(Br)ccc21- InChIKey
KSONICAHAPRCMV-UHFFFAOYSA-N- Molecular formula
- C9H7BrO
- Average molar mass
- 211.05 g/mol
- Monoisotopic mass
- 209.96802694
Names & identifiers
- Preferred name
- 5-Bromo-1-indanone
- IUPAC
- 5-bromo-2,3-dihydroinden-1-one
- English name
- 5-Bromo-1-indanone
- Molecular formula
- C9H7BrO
- Molecular weight
- 211.06
Names & synonyms
5-Bromo-1-indanone34598-49-7DTXSID40334432RefChem:532798DTXCID50285522629-357-65-Bromoindanone5-Bromo-2,3-dihydro-1H-inden-1-one5-bromoindan-1-one5-bromo-2,3-dihydroinden-1-one1H-Inden-1-one, 5-bromo-2,3-dihydro-MFCD00082718
Show more names
E2DHHSD17AKR1C1SDR9C2HSD17B2EDH17B22-ALPHA-HSD
1-Indanone, 5-bromo-5-bromo-indanone5-Bromo indanone5-bromo-1-oxoindane5-bromoindane-1-one5-bromo-indan-1-oneSCHEMBL270395-Bromo-1-indanone, 97%
Database identifiers
- CAS
34598-49-7- PubChem CID
- 520695
- DTXSID
DTXSID40334432- ChEMBL
CHEMBL3092387- EC Number
- 629-357-6
- Nikkaji
- J1.060.498B
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 178
Physicochemical properties
- Melting point
- 126 · 126-129 °C(lit.)
- Boiling point
- 303.7 · 303.7±31.0 °C(Predicted)
- Density
- 1.18 g/mL · 1.18 g/mL at 25 °C(lit.)
- refractive index
- 1.572 · 1.5720 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- form
- Powder
- color
- Beige to brown
- biological source
- rabbit
- BRN
- 2357199 · 2357199
- InChI
- InChI=1S/C9H7BrO/c10-7-2-3-8-6(5-7)1-4-9(8)11/h2-3,5H,1,4H2
- InChIKey
- KSONICAHAPRCMV-UHFFFAOYSA-N
- SMILES
- C1(=O)C2=C(C=C(Br)C=C2)CC1
- CAS DataBase Reference
- 34598 · 34598-49-7(CAS DataBase Reference)
- NIST Chemistry Reference
- 1 H-inden-1-one, · 1H-inden-1-one, 5-bromo-2,3-dihydro-(34598-49-7)
- UNSPSC Code
- 12352203 · 12352203
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (85.1%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (85.1%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29147000
- risk_code
- 20/21/22-36/37/38-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- hazard_note
- Harmful
- safety_code
- 26-36-36/37/39
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H302+H312+H332-H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
Chemistry & industry
Applications
Description5-Bromo-1-indanone is a 1-indanone derivative. Its physical properties like density, freezing point and refractive index have been determined. It participates in the synthesis of the imidazolyl and triazolyl substituted biphenyl compounds.
UsesStarter for indanone-based pharmaceuticals1,2
General Description5-Bromo-1-indanone is a 1-indanone derivative. Its physical properties like density, freezing point and refractive index have been determined. It participates in the synthesis of the imidazolyl and triazolyl substituted biphenyl compounds.
Upstream & downstream products
Upstream raw materials
Related reactions
192 records
Compound notes
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