Basic information
- CAS
5460-29-7- Standard SMILES
O=C1c2ccccc2C(=O)N1CCCBr- InChIKey
VKJCJJYNVIYVQR-UHFFFAOYSA-N- Molecular formula
- C11H10BrNO2
- Average molar mass
- 268.11 g/mol
- Monoisotopic mass
- 266.98949
Names & identifiers
- Preferred name
- N-3-Bromopropylphthalimide
- IUPAC
- 2-(3-bromopropyl)isoindole-1,3-dione
- English name
- N-(3-BROMOPROPYL)PHTHALIMIDE
- Molecular formula
- C11H10BrNO2
- Molecular weight
- 268.11
Names & synonyms
N-(3-BROMOPROPYL)PHTHALIMIDE5460-29-7N-3-Bromopropylphthalimide3-Bromopropylphthalimide1-Phthalimido-3-bromopropanegamma-BromopropylphthalimidePhthalimide, N-(3-bromopropyl)-1H-Isoindole-1,3(2H)-dione, 2-(3-bromopropyl)-VQG2G776PSNSC 24937EINECS 226-738-5NSC 25170
Show more names
2-(3-BROMO-PROPYL)-ISOINDOLE-1,3-DIONE2-(3-BroMopropyl)isoindoline-1.3-dioneAKOS 226-47AURORA KA-570TIMTEC-BB SBB003049LABOTEST-BB LT00455358(3-bromopropyl)phthalimideN-(3-Bromopropyl)phthahmideN-(3-bromopropyl)pthalimide
NSC-24937NSC-25170DTXSID40203033RefChem:828788DTXCID40125524Phthalimide, N-(3-bromopropyl)-(8CI)1H-Isoindole-1,3(2H)-dione, 2-(3-bromopropyl)-(9CI)226-738-5
Database identifiers
- CAS
5460-29-7- PubChem CID
- 21611
- DTXSID
DTXSID40203033- UNII
- VQG2G776PS
- EC Number
- 226-738-5
- Nikkaji
- J37.060F
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 37.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 256
Physicochemical properties
- Melting point
- 72 · 72-74 °C(lit.)
- Boiling point
- 361 ℃ · 361℃
- Density
- 1.578 · 1.578
- refractive index
- 1.632 · 1.6320 (estimate)
- Flash point
- 172 ℃ · 172℃
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- 1 g/l · <1g/l
- form
- Crystalline Powder or Crystals
- pka
- -2.21 · -2.21±0.20(Predicted)
- color
- White to light beige
- BRN
- 157547 · 157547
- InChI
- InChI=1S/C11H10BrNO2/c12-6-3-7-13-10(14)8-4-1-2-5-9(8)11(13)15/h1-2,4-5H,3,6-7H2
- InChIKey
- VKJCJJYNVIYVQR-UHFFFAOYSA-N
- SMILES
- C1(=O)C2=C(C=CC=C2)C(=O)N1CCCBr
- CAS DataBase Reference
- 5460 · 5460-29-7(CAS DataBase Reference)
- FDA UNII
- 2 G776PS · VQG2G776PS
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 25% (1 of 4) of reports.
Warning
H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (75%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (75%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): 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, 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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 4 reports by companies.；There are 3 notifications provided by 3 of 4 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 Information1H-Isoindole-1,3(2H)-dione, 2-(3-bromopropyl)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesAcute Tox. 4 (25%)；Skin Irrit. 2 (75%)；Eye Irrit. 2A (75%)；STOT SE 3 (50%)
Regulatory information
Regulatory Information1H-Isoindole-1,3(2H)-dione, 2-(3-bromopropyl)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Chemistry & industry
Applications
UsesN-(3-Bromopropyl)phthalimide is used in synthesis of several organic compounds including that of flavonoid derivatives which act as selective ABCC1 modulators with potential use as pharmacological tools for investigation of the role of ABCC1. It is also used in the synthesis of Hederagenin which is a triterpene template for the development of new antitumor compounds.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
446 records
Compound notes
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