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Home> Encyclopedia > Hot Product Listed 2   > 2H-1-Benzopyran-2-one,6,7-dihydroxy-4-phenyl-
136434-34-9 structure

2H-1-Benzopyran-2-one,6,7-dihydroxy-4-phenyl-

Iupac Name:N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine;hydrochloride
CAS No.:136434-34-9
Molecular Weight:333.88
Molecular Formula:C5H10N2O2 (isomer)
Names and Identifiers
Synonyms

2h-1-benzopyran-2-one, 6,7-dihydroxy-4-phenyl- 6,7-dihydroxy-4-phenylcoumarin 6606AB AJ-17714 ak-94187 AX8145455 BB_NC-1841 BBL028154 bdbm50327653 c-54634 CBDIVE_012029 CHEMBL1255818 Coumarin,6,7-dihydroxy-4-phenyl- (6CI,7CI,8CI) DTXSID40415775 FT-0698463 LMPK12100008 mfcd00075837 MOLPORT-000-847-865 nordalbergin OPREA1_012343 OR351005 SCHEMBL1706321 STL372186 TC-143031 TZRNJQYCOSMOJS-UHFFFAOYSA-N ZB009400 ZINC186764

Inchi
InChI=1S/C18H19NOS.ClH/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16;/h2-10,13,17,19H,11-12H2,1H3;1H
InChkey
BFFSMCNJSOPUAY-UHFFFAOYSA-N
Canonical Smiles
CNCCC(C1=CC=CS1)OC2=CC=CC3=CC=CC=C32.Cl
Isomers Smiles
CNCC[C@@H](C1=CC=CS1)OC2=CC=CC3=CC=CC=C32.Cl
Properties
Density
1.19
Melting Point
118-122°C
Boiling Point
536.4°Cat760mmHg
Vapour
7.23E-09mmHg at 25°C
Flash Point
144.6°C
HS Code
2934999090
Safety and Handling
Risk Statements
36/37/38-22-39/23/24/25-23/24/25-11
Safety Statements
26-36/37-45-16-7
Transport
UN1230 - class 3 - PG 2 - Methanol, solution
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:333.88g/mol
  • Molecular Formula:C5H10N2O2
  • Compound Is Canonicalized:True
  • Exact Mass:333.095
  • Monoisotopic Mass:333.095
  • Complexity:312
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:49.5A^2
  • Heavy Atom Count:22
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint: AAADceB6IABEAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAADB1AAAHgQQAAAADBTl2AayB8LABAiE AiBCAAADCIAgKBBIiJgOCIgMJiKksRqGOCCm0BEoqAeQwLAOgAABAAAYAAAAAAIAADAAAAAAAAAA AA==
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