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(4-cyclopropylphenyl)(phenyl)methanone structure
(4-cyclopropylphenyl)(phenyl)methanone structure

(4-cyclopropylphenyl)(phenyl)methanone

Iupac Name:1-phenylethanone
CAS No.: 98-86-2
Molecular Weight:120.14852
Modify Date.: 2022-03-08 19:14
1. Names and Identifiers
1.1 Name
(4-cyclopropylphenyl)(phenyl)methanone
1.2 Synonyms

(4-cyclopropylphenyl)(phenyl)methanone Methanone, (4-cyclopropylphenyl)phenyl-

1.3 CAS No.
98-86-2
1.4 CID
7410
1.5 Molecular Formula
C19H15F3N2O3 (isomer)
1.6 Inchi
InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3
1.7 InChkey
KWOLFJPFCHCOCG-UHFFFAOYSA-N
1.8 Canonical Smiles
CC(=O)C1=CC=CC=C1
1.9 Isomers Smiles
CC(=O)C1=CC=CC=C1
2. Properties
3.1 Melting point
19.6℃
3.1 Refractive index
1.5315-1.534
3.1 Vapour pressure
0.40 mmHg
3.1 Precise Quality
120.05800
3.1 PSA
17.07000
3.1 logP
1.88920
3. Safety and Handling
4.1 Symbol
GHS07
4.1 Signal Word
Warning
4.1 Risk Statements
R22;R36
4.1 Safety Statements
S26
4.1 Packing Group
I; II; III
4.1 Hazard Declaration
H302-H319
4.1 RIDADR
200kgs
4.1 Caution Statement
P305 + P351 + P338
4.1 WGK Germany
1
4.1 RTECS
AM5250000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H319 Causes serious eye irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

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

Response

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

P330 Rinse mouth.

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: 120.14852g/mol
  • Molecular Formula: C19H15F3N2O3
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 120.057514874
  • Monoisotopic Mass: 120.057514874
  • Complexity: 101
  • Rotatable Bond Count: 1
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 1
  • Topological Polar Surface Area: 17.1
  • Heavy Atom Count: 9
  • 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: AAADccBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADASAmAAyAIAAAACIAqBSAAACAAAkAAAIiAEAAMgIIDKAFRCAIQAggAAIiYcIiICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
6. Question & Answer
8. Realated Product Infomation