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Home> Hot Product Listed A   > AKOS009600346
645-45-4 structure

AKOS009600346

Iupac Name:3-phenylpropanoyl chloride
CAS No.:645-45-4
Molecular Weight:168.62
Molecular Formula:C10H10O3 (isomer)
Names and Identifiers
Synonyms

3-amino-6-(dimethylamino)-2,3-dihydro-1h-indol-2-one

Inchi
InChI=1S/C9H9ClO/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChkey
MFEILWXBDBCWKF-UHFFFAOYSA-N
Canonical Smiles
C1=CC=C(C=C1)CCC(=O)Cl
Properties
Melting Point
-7--5℃
Refractive Index
1.526-1.528
HS Code
29163900
Safety and Handling
Risk Statements
R20;R34
Safety Statements
S26;S36/37/39;S45
HazardClass
8
PackingGroup
II
Transport
UN 3265 8
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  
FULL JOINT 0_10 view >
Registered companies:
Registrant / Supplier details Latest dossier received
Sustainability Support Services (Europe) AB 2017
more >
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin 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

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.

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:168.62g/mol
  • Molecular Formula:C10H10O3
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.8
  • Exact Mass:168.034
  • Monoisotopic Mass:168.034
  • Complexity:128
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:17.1A^2
  • Heavy Atom Count:11
  • 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: AAADccBwIAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgIAAAAADAKAmAAwAIAAAACI AmBaAAACAAAgAAAIiAEAAogIIDKBERCAIAAggAAIiAcIiICOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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