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(3-NITROBENZYL)MERCAPTAN  97 structure
(3-NITROBENZYL)MERCAPTAN  97 structure

(3-NITROBENZYL)MERCAPTAN 97

Iupac Name:(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid
CAS No.: 137862-53-4
Molecular Weight:435.51876
Modify Date.: 2022-02-11 21:48
1. Names and Identifiers
1.1 Name
(3-NITROBENZYL)MERCAPTAN 97
1.2 Synonyms

(3-NITROBENZYL)MERCAPTAN 97 (3-nitrophenyl)methanethiol

1.3 CAS No.
137862-53-4
1.4 CID
60846
1.5 Molecular Formula
C11H15ClO2 (isomer)
1.6 Inchi
InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1
1.7 InChkey
ACWBQPMHZXGDFX-QFIPXVFZSA-N
1.8 Canonical Smiles
CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(C(C)C)C(=O)O
1.9 Isomers Smiles
CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)[C@@H](C(C)C)C(=O)O
2. Properties
3.1 Melting point
116-117 deg C
3.1 Refractive index
1.586
3.1 Vapour pressure
8.18X10-16 mm Hg at 25 deg C (est)
3.1 PSA
112.07000
3.1 logP
5.8
3. Safety and Handling
4.1 Risk Statements
36/37/38
4.1 Safety Statements
26-37/39
4.1 WGK Germany
3
4.1 RTECS
YV9455000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Reproductive toxicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H361 Suspected of damaging fertility or the unborn child

Precautionary statement(s)
Prevention

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P308+P313 IF exposed or concerned: Get medical advice/ attention.

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: 435.51876g/mol
  • Molecular Formula: C11H15ClO2
  • Compound Is Canonicalized: True
  • XLogP3-AA: 4.4
  • Exact Mass: 435.22703980
  • Monoisotopic Mass: 435.22703980
  • Complexity: 608
  • Rotatable Bond Count: 10
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 6
  • Topological Polar Surface Area: 112
  • Heavy Atom Count: 32
  • Defined Atom Stereocenter Count: 1
  • 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: AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgAYCAAADSjBmwQzGIcCAgCqAiPyOACCAAIgAAAcqCGoBJgKILKAkTGEYAhkhgCYiAcYgMAOwAAAAAAQAACAAAAAACAAAAAAAAAAAA==
7. Realated Product Infomation