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Home> Hot Product Listed P   > PB230791588
10540-29-1 structure

PB230791588

Iupac Name:2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
CAS No.:10540-29-1
Molecular Weight:371.524
Molecular Formula:C5H10O5 (isomer)
Names and Identifiers
Synonyms

2-(cyclopent-2-en-1-yl)-n-[6-(pyrrolidin-1-yl)pyridin-3-yl]acetamide AKOS008366193 MCULE-3135498127 MOLPORT-028-181-144 Z223336466

Inchi
InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-
InChkey
NKANXQFJJICGDU-QPLCGJKRSA-N
Canonical Smiles
CCC(=C(C1=CC=CC=C1)C2=CC=C(C=C2)OCCN(C)C)C3=CC=CC=C3
Isomers Smiles
CC/C(=C(\C1=CC=CC=C1)/C2=CC=C(C=C2)OCCN(C)C)/C3=CC=CC=C3
Properties
Melting Point
97-98℃
Vapour
1.85E-09mmHg at 25°C
Refractive Index
1.582
Safety and Handling
Risk Statements
R45;R60;R61;R64
Safety Statements
S53;S45
Hazard Note
H350; H360; H362
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  
INTERMEDIATE JOINT INTERMEDIATE_USE_ONLY view >
Registered companies:
Registrant / Supplier details Latest dossier received
BENECHIM 2010
Chemische Fabrik Berg GmbH 2012
Excella GmbH & Co. KG 2015
more >
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Carcinogenicity, Category 1A

Reproductive toxicity, Category 1A

Reproductive toxicity, Additional category for effects on or via lactation

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H350 May cause cancer

H360 May damage fertility or the unborn child

H362 May cause harm to breast-fed children

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

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.

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

P263 Avoid contact during pregnancy and while nursing.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

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

Computational chemical data
  • Molecular Weight:371.524g/mol
  • Molecular Formula:C5H10O5
  • Compound Is Canonicalized:True
  • Exact Mass:371.225
  • Monoisotopic Mass:371.225
  • Complexity:463
  • Rotatable Bond Count:8
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:12.5A^2
  • Heavy Atom Count:28
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB6IAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAHgAAAAAADAThmAYyBoMABACA AiBCAAACCAAgIAAIiAAOCIgOJiKEMRqDOCCkwBEYqAeAwOAOIAAAAAAAAABAAAAAAAAAAAAAAAAA AA==
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