Benzylidenephthalide

HCID 68464

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Basic information

CAS: 575-61-1
Standard SMILES: O=C1OC(=Cc2ccccc2)c2ccccc21
InChIKey: YRTPZXMEBGTPLM-UHFFFAOYSA-N
Molecular formula: C15H10O2
Average molar mass: 222.24 g/mol
Monoisotopic mass: 222.06807956

Names & identifiers

Preferred name: Benzylidenephthalide
IUPAC: 3-benzylidene-2-benzofuran-1-one
English name: Benzalphthalide
Molecular formula: C15H10O2
Molecular weight: 222.24

Names & synonyms

3-Benzylidenephthalide575-61-1BenzylidenephthalideDTXSID60870620RefChem:498039DTXCID008183243-benzylidene-2-benzofuran-1-one3-benzylidene-2-benzofuran-1(3h)-oneSCHEMBL214424SCHEMBL296372443-benzylideneisobenzofuran-1-oneAKOS030229101

Show more names

NSC2824NSC 2824NSC-2824escalol547AURORA 2435BenzalphthalidBenzalphthaleinBenzal PthalideBenzalphthalideBENZYL PHTHALIDE

3-(phenylmethylene)-1-isobenzofuranoneDB-072338NS00013398Q27193500

Database identifiers

CAS: 575-61-1
PubChem CID: 68464
DTXSID: DTXSID60870620
EC Number: 209-388-8

Properties

Computed structural properties

XLogP: 3.5
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 17
Formal charge: 0
Complexity: 326

Physicochemical properties

Melting point: 99 · 99-102 °C (lit.)
Boiling point: 323.41 °C · 323.41°C (rough estimate)
Density: 1.1404 · 1.1404 (rough estimate)
refractive index: 1.66 · 1.6600 (estimate)
storage temp.: 2 · Storage temp. 2-8°C
form: Solid
color: Off-white to yellow
Cosmetics Ingredients Functions: UV ABSORBER
InChI: 1S/C15H10O2/c16-15-13-9-5-4-8-12(13)14(17-15)10-11-6-2-1-3-7-11/h1-10H/b14-10-
InChIKey: YRTPZXMEBGTPLM-UVTDQMKNSA-N
SMILES: O=C1OC(=C/c2ccccc2)\c3ccccc13
LogP: 4.27 · 4.270 (est)
CAS DataBase Reference: 575 · 575-61-1(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 2 S40871LM · N2S40871LM
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xn
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 24 · 24/25-36-26
WGK Germany: 3 · 3
RTECS: 3686000 · TI3686000
HS Code: 29329900 · 29329900
Storage Class: 11 · 11 - Combustible Solids
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 3 items

This chemical does not meet GHS hazard criteria for 100% (3 of 3) of all reports.

Not Classified；Reported as not meeting GHS hazard criteria by 3 of 3 companies. For more detailed information, please visit ECHA C&L website.

Aggregated GHS information provided per 3 reports by companies from 1 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 3 of 3 reports by companies.；There are 0 notifications provided by 0 of 3 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 InformationStatus: Active Update: 11-09-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/8306

Hazard Classes and CategoriesNot Classified

Regulatory information

Regulatory InformationStatus: Active Update: 11-09-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/8306

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
rtecs: TI3686000
hs_code: 29329900
risk_code: 20/21/22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 24/25-36-26
Storage Class: 11 - Combustible Solids
Hazard statements: H302+H312+H332-H315-H319-H335
REACH Registrations: Active
Precautionary statements: P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338