1-(4'-Fluorophenyl)-1,3-DihydroIsobenzofuran-5-Carbonitrile

HCID 9856159

Notes Reactions

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Basic information

CAS: 64169-67-1
Standard SMILES: N#Cc1ccc2c(c1)COC2c1ccc(F)cc1
InChIKey: YXCRMKYHFFMNPT-UHFFFAOYSA-N
Molecular formula: C15H10FNO
Average molar mass: 239.24 g/mol
Monoisotopic mass: 239.07464216

Names & identifiers

Preferred name: 1-(4'-Fluorophenyl)-1,3-DihydroIsobenzofuran-5-Carbonitrile
IUPAC: 1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile
English name: 1-(4-Fluorophenyl)-1,3-dihydro isobenzofuran-5-carbonitile
Molecular formula: C15H10FNO
Molecular weight: 239.24

Names & synonyms

1-(4-Fluorophenyl)-1,3-dihydro-5-isobenzofurancarbonitrile1-(4'-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrileRefChem:424141613-489-664169-67-11-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile1-(4-fluorophenyl)-1,3-dihydro-isobenzofuran-5-CarbonitrileMFCD06200812rac-1-(4-Fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile5-Cyano-1-(4-Fluorophenyl)-1,3-dihydroisobenzofuran5-Isobenzofurancarbonitrile, 1-(4-fluorophenyl)-1,3-dihydro-

Show more names

LU 17-046Citalopram Benzofuran analog1-(4-Fluorophenyl)-5-cyanophthalan1-(4-fluorophenyl)-5-phthalane Carbonitr1-(4-Fluorophenyl)-1,3-dihydroisobenzofurane-5-cyano5-Cyano-1- (4-fluorophenyl) -1,2-dihydroisobenzofuran1-(4-Fluorophenyl)-1,3-dihyrosobenzofuran-5-carbonitrile

1-(4-Fluorophenyl)-1,3-dihydro-5-isobenzofurancarbonitrile; 1-(4-Fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile; 1-(4-Fluorophenyl)-5-cyanophthalan; 5-Cyano-1-(4-Fluorophenyl)-1,3-dihydroisobenzofuran; LU 17-0461-(4-Fluorophenyl)-1,3-dihydro isobenzofuran-5-carbonitileSCHEMBL16864E76TM8TMX1-(4-Fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitileDTXSID70431862YXCRMKYHFFMNPT-UHFFFAOYSA-NAKOS005065533

Database identifiers

CAS: 64169-67-1
PubChem CID: 9856159
DTXSID: DTXSID70431862
UNII: 4E76TM8TMX
EC Number: 613-489-6
Nikkaji: J1.797.868C

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 33 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 18
Formal charge: 0
Complexity: 342

Physicochemical properties

Melting point: 95 · 95-97°C
Boiling point: 375 °C · 375°C
Density: 1.29 · 1.29
storage temp.: -20 °C · Sealed in dry,Store in freezer, under -20°C
solubility: Chloroform (Slightly), Dichloromethane, Methanol (Slightly, Sonicated)
form: Solid
color: White to Light Yellow
CAS DataBase Reference: 64169 · 64169-67-1(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319
Precautionary statements: 261 · P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P501
HS Code: 2932.99 · 2932.99.7000

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

GHS classification

GHS Classification · 4 items

Warning

H302+H312+H332 (33.3%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

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 3 reports by companies from 3 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

hs_code: 2932.99.7000
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302+H312+H332-H315-H319
Precautionary statements: P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P501

Chemistry & industry

Applications

UsesAn intermediate in the synthesis of Citalopram.

Upstream & downstream products

Upstream raw materials

3-(chloromethyl)-4-(4-fluorobenzoyl)benzonitrile 5-Isobenzofurancarboxaldehyde, 1-(4-fluorophenyl)-1,3-dihydro-5-Isobenzofuranmethanol, 1-(4-fluorophenyl)-1,3-dihydro-5-Cyanophthalide Magnesium 4-Bromofluorobenzene

Downstream products

1-(4-Fluorophenyl)-1,3-dihydro-3-oxo-5-isobenzofurancarbonitrile

Suppliers84 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

郑州阿尔法化工有限公司+86-18530059196 · [email protected]

艾吉析科技（上海）有限公司17717235263 · [email protected]

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]

Related reactions

26 records

New reaction record

HRID 121832As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 209905As productTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 320216As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 382838As reactantuspto-grants-2001_10

HRID 585343As productuspto-grants-2005_08

HRID 585345As reactantuspto-grants-2005_08

HRID 819810As reactantTest data from https://doi.org/10.1039/C8SC04228D

HRID 823550As reactantTest data from https://doi.org/10.1039/C8SC04228D

Compound notes

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