CAS 954-81-4 N-(5-Bromopentyl)phthalimide (HCID 136770)

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Basic information

CAS: 954-81-4
Standard SMILES: O=C1c2ccccc2C(=O)N1CCCCCBr
InChIKey: QKVHAKICMNABGB-UHFFFAOYSA-N
Molecular formula: C13H14BrNO2
Average molar mass: 296.16 g/mol
Monoisotopic mass: 295.02079079

Names & identifiers

Preferred name: N-(5-Bromopentyl)phthalimide
IUPAC: 2-(5-bromopentyl)isoindole-1,3-dione
English name: N-(5-BROMOPENTYL)PHTHALIMIDE
Molecular formula: C13H14BrNO2
Molecular weight: 296.16

Names & synonyms

N-(5-Bromopentyl)phthalimideDTXSID90241824NSC 83526RefChem:162227DTXCID20164315QKVHAKICMNABGB-UHFFFAOYSA-N954-81-42-(5-bromopentyl)isoindole-1,3-dione2-(5-bromopentyl)isoindoline-1,3-dioneMFCD000605225-phthalimidopentyl bromide2-(5-Bromopentyl)-1H-isoindole-1,3(2H)-dione

Show more names

N-(5-Bromopentyl)phthalimide 95%N-(5-Bromopentyl)phthalimide,96%2-(5-bromopentyl)-2,3-dihydro-1H-isoindole-1,3-di one

STR073491H-Isoindole-1,3(2H)-dione, 2-(5-bromopentyl)-2-(5-bromopentyl)-2,3-dihydro-1H-isoindole-1,3-dioneSB64074B4986CS-0019374SR-010003254572-(5-Bromo-Pentyl)-Isoindole-1,3-Dione

Database identifiers

CAS: 954-81-4
PubChem CID: 136770
DTXSID: DTXSID90241824
EC Number: 674-061-2
Nikkaji: J1.555.139I

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 37.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 5
Heavy atoms: 17
Formal charge: 0
Complexity: 282

Physicochemical properties

Melting point: 58 °C · 58 °C
Boiling point: 393.1 · 393.1±25.0 °C(Predicted)
Density: 1.459 · 1.459±0.06 g/cm3 (20 ºC 760 Torr)
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
pka: -2.13 · -2.13±0.20(Predicted)
color: White to Light yellow
Water Solubility: Insoluble in water.
λmax: 295 nm · 295nm(EtOH)(lit.)
BRN: 177015 · 177015
InChI: 1S/C13H14BrNO2/c14-8-4-1-5-9-15-12(16)10-6-2-3-7-11(10)13(15)17/h2-3,6-7H,1,4-5,8-9H2
InChIKey: QKVHAKICMNABGB-UHFFFAOYSA-N
SMILES: BrCCCCCN1C(=O)c2ccccc2C1=O
CAS DataBase Reference: 954 · 954-81-4(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (97.6%)

Safety data

wgk: 3
ridadr: UN 3077 9/PG 3
hs_code: 2933998090
risk_code: 36/37/38-50/53-43-22
Signal word: Warning
Symbol(GHS): GHS07,GHS09
hazard_code: Xi,N,Xn
safety_code: 26-36/37/39-61-60-36/37
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H302-H315-H317-H319-H335-H400
Hazard Classifications: Acute Tox. 4 OralAquatic Acute 1Eye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3
Precautionary statements: P273-P280-P301+P312+P330-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 2 items

UsesIt is a pharmaceutical intermediate and is used in medicine.

UsesN-(5-Bromopentyl)phthalimide acts as a reagent in the synthesis of organofluorine isoselenocyanate analogs of sulforaphane with anticancer activity against two breast cancer cell lines. It also functions as a reagent in the preparation of N-[[[[(benzothiazolyl)methyl]thio]pyrimidinyl]hexyl]biotinamide (biotin-BMMP) and determination of its activity toward HIV-1 virus.