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Home> Hot Product Listed 1   > 1,4-Butanediol, 1-(2,4-dimethoxyphenyl)-
317-34-0 structure

1,4-Butanediol, 1-(2,4-dimethoxyphenyl)-

Iupac Name:1,3-dimethyl-7H-purine-2,6-dione;ethane-1,2-diamine
CAS No.:317-34-0
Molecular Weight:420.42600
Molecular Formula:C7H6F3NO3S (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/2C7H8N4O2.C2H8N2/c2*1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;3-1-2-4/h2*3H,1-2H3,(H,8,9);1-4H2
InChkey
FQPFAHBPWDRTLU-UHFFFAOYSA-N
Canonical Smiles
CN1C2=C(C(=O)N(C1=O)C)NC=N2.CN1C2=C(C(=O)N(C1=O)C)NC=N2.C(CN)N
Properties
Melting Point
269-270 °C
HS Code
2939590000
Safety and Handling
Risk Statements
R22; R34; R42/43
Safety Statements
S45-S36/37/39-S26-S23
HazardClass
6.1(b)
PackingGroup
III
Transport
UN 2811 6.1/PG 3
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

P321 Specific treatment (see ... on this label).

P330 Rinse mouth.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:420.42600g/mol
  • Molecular Formula:C7H6F3NO3S
  • Compound Is Canonicalized:True
  • Exact Mass:420.198
  • Monoisotopic Mass:420.198
  • Complexity:273
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:191A^2
  • Heavy Atom Count:30
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:3
  • CACTVS Substructure Key Fingerprint: AAADceB7+AAAAAAAAAAAAAAAAAAAAWLAAAAsWAAAAAAAAFgB4AAAHgAQAAAACAjBlgQHsBfJkACo AQdxdACAgC2XEKABUYGoVECASAhASCAUAIgIFyJAAGAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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