Basic information
- CAS
2436-29-5- Standard SMILES
O=CCCN1C(=O)c2ccccc2C1=O- InChIKey
IBSDSIHTMABATG-UHFFFAOYSA-N- Molecular formula
- C11H9NO3
- Average molar mass
- 203.19 g/mol
- Monoisotopic mass
- 203.05824315
Names & identifiers
- Preferred name
- Phthalimide, N-(2-formylethyl)-
- IUPAC
- 3-(1,3-dioxoisoindol-2-yl)propanal
- English name
- 3-(1,3-DIOXO-1,3-DIHYDRO-ISOINDOL-2-YL)-PROPIONALDEHYDE
- Molecular formula
- C11H9NO3
- Molecular weight
- 203.19
Names & synonyms
Show more names
Database identifiers
- CAS
2436-29-5- PubChem CID
- 75525
- DTXSID
DTXSID90179097- EC Number
- 700-133-0
- Nikkaji
- J50.517J
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 54.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 276
Physicochemical properties
- Melting point
- 136 · 136-141 ºC
- Boiling point
- 352.7 · 352.7±25.0 °C(Predicted)
- Density
- 1.319 · 1.319±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Inert atmosphere,Store in freezer, under -20°C
- form
- solid
- pka
- -2.24 · -2.24±0.20(Predicted)
- color
- White
- InChI
- InChI=1S/C11H9NO3/c13-7-3-6-12-10(14)8-4-1-2-5-9(8)11(12)15/h1-2,4-5,7H,3,6H2
- InChIKey
- IBSDSIHTMABATG-UHFFFAOYSA-N
- SMILES
- C1(=O)C2=C(C=CC=C2)C(=O)N1CCC=O
- CAS DataBase Reference
- 2436 · 2436-29-5(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- Symbol(GHS)
- 7 · GHS07,GHS09
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312-H317-H319-H411
- Precautionary statements
- 280 · P280-P301+P310-P302+P350-P302+P352-P305+P351+P338-P321
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22-36-43
- Safety Statements
- 26 · 26-36/37
- HS Code
- 2909498090 · 2909498090
- Toxicity
- 50 · mouse,LD50,intraperitoneal,1055mg/kg (1055mg/kg),BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY),Journal of Pharmaceutical Sciences. Vol. 57, Pg. 815, 1968.
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 44.4% (4 of 9) of reports.
Warning
H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral];H312 (33.3%): Harmful in contact with skin [Warning Acute toxicity, dermal];H315 (55.6%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (55.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H332 (33.3%): Harmful if inhaled [Warning Acute toxicity, inhalation];H335 (44.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
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 9 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 4 of 9 reports by companies.;There are 4 notifications provided by 5 of 9 reports by companies with hazard statement code(s).;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Regulatory information
Safety data
- hs_code
- 2909498090
- Toxicity
- mouse,LD50,intraperitoneal,1055mg/kg (1055mg/kg),BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY),Journal of Pharmaceutical Sciences. Vol. 57, Pg. 815, 1968.
- risk_code
- 22-36-43
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS09
- hazard_code
- Xn
- safety_code
- 26-36/37
- Hazard statements
- H302+H312-H317-H319-H411
- REACH Registrations
- Active
- Precautionary statements
- P280-P301+P310-P302+P350-P302+P352-P305+P351+P338-P321
Chemistry & industry
Applications
Description3-(1,3-Dioxoisoindol-2-yl)propanal is an aldehyde organic compound, which can be used as a pharmaceutical intermediate.
Uses3-(1,3-Dioxoisoindol-2-yl)propanal is a key intermediate in the preparation of atorvastatin (Lipitor).
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
Related reactions
Compound notes
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