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Home> Hot Product Listed A   > AC1Q1QXT
87-33-2 structure

AC1Q1QXT

Iupac Name:[(3S,3aS,6R,6aS)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
CAS No.:87-33-2
Molecular Weight:236.136
Molecular Formula:C11H13BRO (isomer)
Names and Identifiers
Synonyms

3-(2-fluorophenyl)butanoic acid AKOS008113593 EN300-65475 MCULE-9853096824 MOLPORT-006-022-384 NE34533 SCHEMBL6443530 Z1259161937

Inchi
InChI=1S/C6H8N2O8/c9-7(10)15-3-1-13-6-4(16-8(11)12)2-14-5(3)6/h3-6H,1-2H2/t3-,4+,5-,6-/m1/s1
InChkey
MOYKHGMNXAOIAT-JGWLITMVSA-N
Canonical Smiles
C1C(C2C(O1)C(CO2)O[N+](=O)[O-])O[N+](=O)[O-]
Isomers Smiles
C1[C@H]([C@@H]2[C@H](O1)[C@H](CO2)O[N+](=O)[O-])O[N+](=O)[O-]
Properties
Melting Point
69 C
Refractive Index
1.537
Safety and Handling
Risk Statements
R5;R22
Safety Statements
S36
HazardClass
1.1A
PackingGroup
II
Transport
UN 2907
Reach Info
This substance has been officially registered by enterprises.
ECHA (EU chemicals Management Agency) published the completed registration file as follows:
Completed registration file:
Registered as ubmitted Total tonnage band  
INTERMEDIATE INDIVIDUAL INTERMEDIATE_USE_ONLY view >
Registered companies:
Registrant / Supplier details Latest dossier received
DIPHARMA FRANCIS srl 2013
more >
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:236.136g/mol
  • Molecular Formula:C11H13BRO
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.3
  • Exact Mass:236.028
  • Monoisotopic Mass:236.028
  • Complexity:268
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:129A^2
  • Heavy Atom Count:16
  • Defined Atom Stereocenter Count:4
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccBjPAAAAAAAAAAAAAAAAAAAASJAAAAAAAAAAAASAAAAAAAAGgAEAAAACBSggAIAAAAARAAB AAAAAQAAAAAAAAAAAAAAAAABAAIAAAACAAAFAAACAAHAYAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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