3-Phenylphthalide

HCID 95365

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Basic information

CAS: 5398-11-8
Standard SMILES: O=C1OC(c2ccccc2)c2ccccc21
InChIKey: SQFMIHCARVMICF-UHFFFAOYSA-N
Molecular formula: C14H10O2
Average molar mass: 210.23 g/mol
Monoisotopic mass: 210.06807956

Names & identifiers

Preferred name: 3-Phenylphthalide
IUPAC: 3-phenyl-3H-2-benzofuran-1-one
English name: 3-PHENYLPHTHALIDE
Molecular formula: C14H10O2
Molecular weight: 210.23

Names & synonyms

3-Phenylphthalide5398-11-8DTXSID901034942RefChem:1068492DTXCID10893369226-426-93-Phenylisobenzofuran-1(3H)-one3-phenyl-1,3-dihydro-2-benzofuran-1-one3-phenyl-3H-2-benzofuran-1-one3-phenyl-2-benzofuran-1(3H)-one1(3H)-Isobenzofuranone, 3-phenyl-Phthalide, 3-phenyl-

Show more names

AURORA KA-72673-phenyl-phthalidTIMTEC-BB SBB0084073-Phenylphthalide>3-phenyl-1(3h)-isobenzofuranon

MFCD00023099NSC 4572EINECS 226-426-93-phenyl-3H-isobenzofuran-1-one3-phenyl phthalide3-phenyl-3-hydroisobenzofuran-1-one3-Phenyl-1(3H)-isobenzofuranone?3-PHENYLPHTHALIDE

Database identifiers

CAS: 5398-11-8
PubChem CID: 95365
DTXSID: DTXSID901034942
ChEMBL: CHEMBL1454085
EC Number: 226-426-9
Nikkaji: J50.511K

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 16
Formal charge: 0
Complexity: 268

Experimental & physicochemical properties

LogP2.64

Physicochemical properties

Melting point: 120 · 120-122°C
Boiling point: 368.9 · 368.9±41.0 °C(Predicted)
Density: 1.234 · 1.234±0.06 g/cm3(Predicted)
storage temp.: 2 · Storage temp. 2-8°C
form: powder to crystal
color: White to Almost white
BRN: 159678 · 159678
InChI: InChI=1S/C14H10O2/c15-14-12-9-5-4-8-11(12)13(16-14)10-6-2-1-3-7-10/h1-9,13H
InChIKey: SQFMIHCARVMICF-UHFFFAOYSA-N
SMILES: C1(=O)C2=C(C=CC=C2)C(C2=CC=CC=C2)O1
CAS DataBase Reference: 5398 · 5398-11-8(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 317 · H317-H319
Precautionary statements: 280 · P280-P305+P351+P338
Safety Statements: 22 · 22-24/25
RTECS: 3800000 · TI3800000
HS Code: 2932.2 · 2932.20.4500

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.