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(2S,3R)-3-butyl-2-methyltetrahydrofuran structure
(2S,3R)-3-butyl-2-methyltetrahydrofuran structure

(2S,3R)-3-butyl-2-methyltetrahydrofuran

Iupac Name:N-(4-nitro-2-phenoxyphenyl)methanesulfonamide
CAS No.:51803-78-2
Molecular Weight:308.30978
1. Names and Identifiers
1.1 Name
(2S,3R)-3-butyl-2-methyltetrahydrofuran
1.2 Synonyms

(2s,3r)-3-butyl-2-methyloxolane 3alpha-butyl-2beta-methyltetrahydrofuran 3-butyl-2-methyltetrahydrofuran # 3-butyltetrahydro-2-methylfuran (trans) AC1L1XVZ DTXSID20190179 furan, 3-butyltetrahydro-2-methyl-, trans- HLQVWQZIEJOINE-DTWKUNHWSA-N trans-2-methyl-3-butyltetrahydrofuran

1.3 CAS No.
51803-78-2
1.4 CID
4495
1.5 Molecular Formula
C20H19N5O (isomer)
1.6 Inchi
InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3
1.7 InChkey
HYWYRSMBCFDLJT-UHFFFAOYSA-N
1.8 Canonical Smiles
CS(=O)(=O)NC1=C(C=C(C=C1)[N+](=O)[O-])OC2=CC=CC=C2
1.9 Isomers Smiles
CS(=O)(=O)NC1=C(C=C(C=C1)[N+](=O)[O-])OC2=CC=CC=C2
2. Properties
3.1 Density
1.53
3.1 Melting point
140-146℃
3.1 Boiling point
666.812°C at 760 mmHg
3.1 Refractive index
1.638
3.1 Flash Point
405.04°C
3.1 Precise Quality
308.04700
3.1 PSA
109.60000
3.1 logP
4.43560
3. Safety and Handling
4.1 Symbol
GHS06
4.1 Signal Word
Danger
4.1 Risk Statements
R22
4.1 Safety Statements
36-26
4.1 Packing Group
III
4.1 Hazard Class
6.1
4.1 Hazard Declaration
H301
4.1 RIDADR
UN 2811 6
4.1 Caution Statement
P301 + P310
4.1 WGK Germany
3
4.1 RTECS
PB0970000
4. 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

5. Computational chemical data
  • Molecular Weight:308.30978g/mol
  • Molecular Formula:C20H19N5O
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:308.04669266
  • Monoisotopic Mass:308.04669266
  • Complexity:450
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:110
  • Heavy Atom Count:21
  • 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:1
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