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Name	5-Cyanophthalide	EINECS	279-900-2
CAS No.	82104-74-3	Density	1.36 g/cm³
PSA	50.09000	LogP	1.22868
Solubility	N/A	Melting Point	201-205 °C(lit.)
Formula	C₉H₅NO₂	Boiling Point	407.5 °C at 760 mmHg
Molecular Weight	159.144	Flash Point	199.3 °C
Transport Information	N/A	Appearance	white to pale yellow crystalline solid
Safety	36/37-36-26	Risk Codes	20/21/22-36/37/38
Molecular Structure		Hazard Symbols	Xn, Xi
Synonyms	1,3-Dihydro-1-oxoisobenzofuran-5-carbonitrile;	Article Data	15

5-Cyanophthalide Synthetic route

: 934473-85-5
5-hydroxamyl phthalide

: 82104-74-3
1-oxo-1,3-dihydro-isobenzofuran-5-carbonitrile

Conditions

Conditions	Yield
With thionyl chloride at 80℃; for 6h; Product distribution / selectivity; Heating / reflux;	91%

: 4792-29-4
5-carboxyphtalide

: 82104-74-3
1-oxo-1,3-dihydro-isobenzofuran-5-carbonitrile

Conditions

Conditions	Yield
Stage #1: 5-carboxyphtalide With ethyl phosphate; ammonium carbonate In acetonitrile at 0 - 25℃; for 6h; Stage #2: at 90 - 95℃; for 12h;	89.5%
With thionyl chloride; SULFAMIDE In sulfolane; water
With thionyl chloride; SULFAMIDE In sulfolane; water

: potassium cyanide

: 64169-34-2
5-bromophthalide

: 82104-74-3
1-oxo-1,3-dihydro-isobenzofuran-5-carbonitrile

Conditions

Conditions	Yield
Stage #1: potassium cyanide With acetic acid In ethylene glycol at 20℃; Sealed tube; Stage #2: 5-bromophthalide With P(t-Bu)3 Palladacycle Gen. 3; potassium acetate In 1,4-dioxane; water at 60℃; for 16h; Sealed tube;	84%

: 64169-34-2
5-bromophthalide

: 86164-70-7
2-methyl-2-phenylmalononitrile

: 82104-74-3
1-oxo-1,3-dihydro-isobenzofuran-5-carbonitrile

Conditions

Conditions	Yield
With C10H8Br2N2Ni*(x)H2O; zinc In N,N-dimethyl acetamide at 80℃; for 16h; Inert atmosphere; Sealed tube;	57%

: 14906-59-3
4-cyanopyridine N-oxide

: 64169-34-2
5-bromophthalide

: 82104-74-3
1-oxo-1,3-dihydro-isobenzofuran-5-carbonitrile

Conditions

Conditions	Yield
With potassium fluoride; 4,4'-dimethyl-2,2'-bipyridines; trifluoroacetic acid; sodium iodide; nickel dichloride; zinc In N,N-dimethyl acetamide at 60℃; for 36h;	38%

: 389613-68-7
1-oxo-3-hydroxy-1,3-dihydro-N-phenylisoindole-5-carbonitrile

: 82104-74-3
1-oxo-1,3-dihydro-isobenzofuran-5-carbonitrile

Conditions

Conditions	Yield
Stage #1: 1-oxo-3-hydroxy-1,3-dihydro-N-phenylisoindole-5-carbonitrile With sodium tetrahydroborate In methanol at 20℃; for 24h; Stage #2: With hydrogenchloride In methanol at 20℃; for 48h; pH=1;	35%

: 65399-05-5
5-amino-3H-isobenzofuran-1-one

: 82104-74-3
1-oxo-1,3-dihydro-isobenzofuran-5-carbonitrile

Conditions

Conditions	Yield
With potassium cyanide; copper(II) sulfate ueber eine wss. Diazoniumsalz-Loesung;

: 17922-96-2
4-cyanobenzanilide

: 82104-74-3
1-oxo-1,3-dihydro-isobenzofuran-5-carbonitrile

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1.1: BuLi / hexamethylphosphoric acid triamide; tetrahydrofuran / 0.67 h / -20 - 20 °C 1.2: 68 percent / tetrahydrofuran; hexamethylphosphoric acid triamide / -78 - 20 °C 2.1: NaBH4 / methanol / 24 h / 20 °C 2.2: 35 percent / aq. HCl / methanol / 48 h / 20 °C / pH 1 View Scheme

: 6068-72-0
4-cyanobenzoyl chlorIde

: 82104-74-3
1-oxo-1,3-dihydro-isobenzofuran-5-carbonitrile

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1.1: 92 percent / pyridine / CH2Cl2 / 20 h 2.1: BuLi / hexamethylphosphoric acid triamide; tetrahydrofuran / 0.67 h / -20 - 20 °C 2.2: 68 percent / tetrahydrofuran; hexamethylphosphoric acid triamide / -78 - 20 °C 3.1: NaBH4 / methanol / 24 h / 20 °C 3.2: 35 percent / aq. HCl / methanol / 48 h / 20 °C / pH 1 View Scheme

: 452978-39-1
(E,Z)-1-oxo-1,3-dihydroisobenzofuran-5-carbaldehyde oxime

: 82104-74-3
1-oxo-1,3-dihydro-isobenzofuran-5-carbonitrile

Conditions

Conditions	Yield
Stage #1: (E,Z)-1-oxo-1,3-dihydroisobenzofuran-5-carbaldehyde oxime With triethylamine; trifluoroacetic acid In tetrahydrofuran at 0 - 20℃; for 1h; Stage #2: With sodium hydrogencarbonate In tetrahydrofuran; water

5-Cyanophthalide Chemical Properties

Molecular structure of 5-Cyanophthalide (CAS NO.82104-74-3) is:

Product Name: 5-Cyanophthalide
CAS Registry Number: 82104-74-3
IUPAC Name: 1-Oxo-3H-2-benzofuran-5-carbonitrile
Molecular Weight: 159.1415 [g/mol]
Molecular Formula: C₉H₅NO₂
XLogP3: 0.5
H-Bond Donor: 0
H-Bond Acceptor: 3
EINECS: 279-900-2
Melting Point: 201-205 °C(lit.)
Surface Tension: 60 dyne/cm
Density: 1.36 g/cm³
Flash Point: 199.3 °C
Enthalpy of Vaporization: 65.94 kJ/mol
Boiling Point: 407.5 °C at 760 mmHg
Vapour Pressure: 7.53E-07 mmHg at 25°C
Product Categories: Phthalides; Intermediatesofcitalopram; API intermediates; Aromatics Compounds; Aromatics; Miscellaneous Reagents

5-Cyanophthalide Uses

5-Cyanophthalide (CAS NO.82104-74-3) is a useful synthetic intermediate.

5-Cyanophthalide Safety Profile

Safty information about 5-Cyanophthalide (CAS NO.82104-74-3) is:
Hazard Codes: Harmful Xn,Xi
Risk Statements: 20/21/22-36/37/38
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 36/37-36-26
S36/37:Wear suitable protective clothing and gloves.
S36:Wear suitable protective clothing.
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
WGK Germany: 3

5-Cyanophthalide Specification

5-Cyanophthalide , its cas register number is 82104-74-3. It also can be called 1,3-Dihydro-1-oxoisobenzofuran-5-carbonitrile .It is a white to pale yellow crystalline solid.

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