Basic information
- Standard SMILES
COc1ccc2c(c1)CCC2=O- InChIKey
QOPRWBRNMPANKN-UHFFFAOYSA-N- Molecular formula
- C10H10O2
- Average molar mass
- 162.18 g/mol
- Monoisotopic mass
- 162.06807956
Names & identifiers
- Preferred name
- 5-Methoxyindan-1-one
- IUPAC
- 5-methoxy-2,3-dihydroinden-1-one
- English name
- 5-Methoxy-1-indanone
- Molecular formula
- C10H10O2
- Molecular weight
- 162.19
Names & synonyms
5-Methoxyindan-1-one5-MethoxyindanoneEINECS 225-838-6DTXSID30199118NSC 82964RefChem:536730DTXCID60121609225-838-65-Methoxy-1-indanone5111-70-65-methoxy-2,3-dihydro-1H-inden-1-one5-methoxy-2,3-dihydroinden-1-one
Show more names
5-ethoxy-1-indanone5-Methoxy-1-indanone>5-METHOXY-1-INDANONE 98%5-Methoxyindan-1-one 98%5-Methoxy-1-indanone,98%
MFCD000037892,3-dihydro-5-methoxyinden-1-one1H-Inden-1-one, 2,3-dihydro-5-methoxy-5-methoxy indanoneNSC829641-oxo-5-methoxyindane5-methoxyl-1-indanone5-methoxy-indan-1-one
Database identifiers
- CAS
5111-70-6- PubChem CID
- 78787
- DTXSID
DTXSID30199118- ChEMBL
CHEMBL3186856- EC Number
- 225-838-6
- Nikkaji
- J203.304F
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 188
Physicochemical properties
- Melting point
- 107 · 107-109 °C (lit.)
- Boiling point
- 150 °C · 150 °C / 2mmHg
- Density
- 1.0281 · 1.0281 (rough estimate)
- refractive index
- 1.6 · 1.6000 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- soluble in Methanol
- form
- Crystalline Powder
- color
- Light green-brownish
- Odor Threshold
- 0.00048 ppm · 0.00048ppm
- BRN
- 1282137 · 1282137
- InChI
- InChI=1S/C10H10O2/c1-12-8-3-4-9-7(6-8)2-5-10(9)11/h3-4,6H,2,5H2,1H3
- InChIKey
- QOPRWBRNMPANKN-UHFFFAOYSA-N
- SMILES
- C1(=O)C2=C(C=C(OC)C=C2)CC1
- CAS DataBase Reference
- 5111 · 5111-70-6(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02,GHS05
- Signal word
- Warning
- Hazard statements
- 260 · H260-H314
- Precautionary statements
- 264 b-P271-P280-P301+P330+P331-P302+P335+P334-P304+P340-P305+P351+P338-P310-P363-P370+P378r-P402+P404-P501c · P264b-P271-P280-P301+P330+P331-P302+P335+P334-P304+P340-P305+P351+P338-P310-P363-P370+P378r-P402+P404-P501c
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Hazard Codes
- Xn,Xi
- Risk Statements
- 20 · 20/21/22-36/37/38
- Safety Statements
- 22 · 22-24/25-36/37-36-26
- RIDADR
- 2811 · UN2811
- WGK Germany
- 3 · 3
- Hazard Note
- Irritant
- HS Code
- 29145000 · 29145000
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- ridadr
- UN2811
- hs_code
- 29145000
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS02,GHS05
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
- safety_code
- 22-24/25-36/37-36-26
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H260-H314
- Precautionary statements
- P264b-P271-P280-P301+P330+P331-P302+P335+P334-P304+P340-P305+P351+P338-P310-P363-P370+P378r-P402+P404-P501c
Chemistry & industry
Applications
Uses5-Methoxy-1-indanone is a ketone organic compound, mainly used as a pharmaceutical intermediate.
UsesThe cytotoxic potential of 5-methoxy-1-indanone was assessed.
General DescriptionThe cytotoxic potential of 5-methoxy-1-indanone was assessed.
Upstream & downstream products
Downstream products
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Related reactions
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