Guidechem | China Chemical Manufacturers,suppliers,B2B Marketplace
Encyclop..
  • Products
  • Encyclopedia
  • Buy offers
  • Suppliers
Home> Encyclopedia >
(aR*,4R*)-N,N-diisopropyl 4-hydroxy-3-trimethylsilyl-1,2-pentadienyl carbamate structure
(aR*,4R*)-N,N-diisopropyl 4-hydroxy-3-trimethylsilyl-1,2-pentadienyl carbamate structure

(aR*,4R*)-N,N-diisopropyl 4-hydroxy-3-trimethylsilyl-1,2-pentadienyl carbamate

Iupac Name:sulfamic acid
CAS No.: 5329-14-6
Molecular Weight:97.088
Modify Date.: 2022-03-13 12:59
1. Names and Identifiers
1.1 Name
(aR*,4R*)-N,N-diisopropyl 4-hydroxy-3-trimethylsilyl-1,2-pentadienyl carbamate
1.2 CAS No.
5329-14-6
1.3 CID
5987
1.4 Molecular Formula
C18H20O2 (isomer)
1.5 Inchi
InChI=1S/H3NO3S/c1-5(2,3)4/h(H3,1,2,3,4)
1.6 InChkey
IIACRCGMVDHOTQ-UHFFFAOYSA-N
1.7 Canonical Smiles
NS(=O)(=O)O
1.8 Isomers Smiles
NS(=O)(=O)O
2. Properties
3.1 Melting point
215-225℃
3.1 Refractive index
1.553
3.1 Precise Quality
96.98340
3.1 PSA
88.77000
3.1 logP
0.52900
3. Safety and Handling
4.1 Symbol
GHS07;
4.1 Signal Word
Warning
4.1 Risk Statements
R36/38;R52/53
4.1 Safety Statements
S26;S28;S61
4.1 Packing Group
III
4.1 Hazard Class
8
4.1 Hazard Declaration
H315; H319; H412
4.1 RIDADR
UN 2967
4.1 Caution Statement
P273; P305 + P351 + P338
4.1 WGK Germany
1
4.1 RTECS
WO5950000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

H412 Harmful to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

P273 Avoid release to the environment.

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

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

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 97.088g/mol
  • Molecular Formula: C18H20O2
  • Compound Is Canonicalized: True
  • XLogP3-AA: -1.6
  • Exact Mass: 96.98336413
  • Monoisotopic Mass: 96.98336413
  • Complexity: 92.6
  • Rotatable Bond Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 4
  • Topological Polar Surface Area: 88.8
  • Heavy Atom Count: 5
  • 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: AAADcQACMABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQSAAAAAAAAAAAAAAAAIAAAAAAADAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
7. Realated Product Infomation