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Home> Hot Product Listed Z   > ZINC12359579
24078-21-5 structure

ZINC12359579

Iupac Name:methyl 3-methyl-4-nitrobenzoate
CAS No.:24078-21-5
Molecular Weight:195.17200
Molecular Formula:C13H18N2O (isomer)
Names and Identifiers
Synonyms

2-(2-boc-amino)ethylthio-3-iodopyridine 2-[2-(boc-amino)ethylthio]-3-iodopyridine AC1Q1NG4 AK500544 AKOS024387407 MCULE-7043159267 mfcd07781138 SCHEMBL761060 ST51040108 tert-butyl 2-[(3-iodo-2-pyridyl)thio]ethylcarbamate tert-butyl n-{2-[(3-iodopyridin-2-yl)sulfanyl]ethyl}carbamate

Inchi
InChI=1S/C9H9NO4/c1-6-5-7(9(11)14-2)3-4-8(6)10(12)13/h3-5H,1-2H3
InChkey
IEFONJKJLZFGKQ-UHFFFAOYSA-N
Canonical Smiles
CC1=C(C=CC(=C1)C(=O)OC)[N+](=O)[O-]
Properties
Melting Point
80-82ºC
Vapour
0.00036mmHg at 25°C
Refractive Index
1.548
HS Code
2916399090
Safety and Handling
Risk Statements
R20/21/22
Safety Statements
S24/25
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 24078-21-5 EC: ZINC12359579 ·ECHA C&L Inventory for CAS: CAS: 24078-21-5 EC: ZINC12359579
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:195.17200g/mol
  • Molecular Formula:C13H18N2O
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.7
  • Exact Mass:195.053
  • Monoisotopic Mass:195.053
  • Complexity:236
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:72.1A^2
  • Heavy Atom Count:14
  • 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
  • CACTVS Substructure Key Fingerprint: AAADccByOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAEAAAADAiBmAIyyIAQRACJ AiTSSwCCAAAkAgAoiAEAbMoIJjKAtZmAMQBkwAEI6YeY2WGeCAACAAACAAAQAAQAAAQAAAAAAAAA AA==
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Recommended Suppliers
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  • Fax:0086-571-86722205
  • Tel:86-25-83697070
  • Fax:86-25-83453275
  • Tel:86-571-87396430
  • Fax:86-571-87396431
  • Tel:86-531-88110457
  • Fax:86-531-88113608
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  • Tel:86-21-61723543
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