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Home> Encyclopedia >   /  Pharmaceutical Intermediates  /  Organic Intermediate  /  Pharmaceutical  /  Agrochemical Intermediates  /  Hormones and synthetic substitutes
1-Propanone,2-bromo-1-(4-methylphenyl)- structure
1-Propanone,2-bromo-1-(4-methylphenyl)- structure

1-Propanone,2-bromo-1-(4-methylphenyl)-

Iupac Name:2-bromo-1-(4-methylphenyl)propan-1-one
CAS No.:1451-82-7
Molecular Weight:227.101
Introduction: It is usually used as the intermediate and raw material in the fine chemistry industry. Specifically, this chemical can act as the intermediate in the synthesis of 4-methyl methcathinone HCl, which is used as the sample for development and validation of a presumptive colour spot test method for the detection of piperazine analogues in seized illicit materials.1 Moreover, this compound may function as an effective ingredient to prepare the therapeutically useful 1-phenyl-2-piperidinoalkanol derivatives.2 In addition, this substance has been demonstrated to be involved in the preparation of a pharmaceutical composition comprising a pyrrole derivative, which shows a desirable activity for the treatment pollakiuria or urinary incontinence.3
1. Names and Identifiers
1.1 Name
1-Propanone,2-bromo-1-(4-methylphenyl)-
1.2 Synonyms

2-Bromo-1-(4-methylphenyl)-1-propanone 2-bromo-1-(4-methylphenyl)propan-1-one 2-Bromo-1-(p-tolyl) 2-BROMO-4'-METHYLPROPIOPHENE 2-bromo-4-methylpropiophenone 4-Methylphenyl 1-BroMoethyl Ketone Quality guarantee EG-2201 power

1.3 CAS No.
1451-82-7
1.4 CID
2734063
1.5 EINECS(EC#)
1592732-453-0
1.6 Molecular Formula
C10H11BrO (isomer)
1.7 Inchi
InChI=1S/C10H11BrO/c1-7-3-5-9(6-4-7)10(12)8(2)11/h3-6,8H,1-2H3
1.8 InChkey
OZLUPIIIHOOPNQ-UHFFFAOYSA-N
1.9 Canonical Smiles
CC1=CC=C(C=C1)C(=O)C(C)Br
1.10 Isomers Smiles
CC1=CC=C(C=C1)C(=O)C(C)Br
2. 3D Conformer
3. Properties
3.1 Density
1.357
3.2 Melting Point
75-77 °C
3.3 Boiling Point
273 °C
3.4 Flash Point
59 °C
3.5 Appearance
Off-white solid
3.6 Chemical Properties
Off-White Solid 2-bromo-4-methylpropiophenone Supplier
3.7 Solubility
Soluble in chloroform and methanol.
3.8 StorageTemp
Refrigerator
4. Use and Manufacturing
4.1 Usage
2-Bromo-4'-methylpropiophenone (cas# 1451-82-7) is a compound useful in organic synthesis.
5. Safety and Handling
5.1 Risk Statements
22
5.2 Specification

The 2-Bromo-4'-methylpropiophenone ,its cas register number is 1451-82-7.It also can be called as 1-Propanone,2-bromo-1-(4-methylphenyl)- and the Systematic name about this chemical is 2-Bromo-2-methyl-1-phenylpropan-1-one .

Following are the chemical properties about 2-Bromo-4'-methylpropiophenone :(1)#H bond acceptors: 1 ; (2)#H bond donors: 0 ; (3)#Freely Rotating Bonds: 2 ; (4)Polar Surface Area: 17.07Å2 ; (5)Index of Refraction: 1.549 ; (6)Molar Refractivity: 53.24 cm3 ; (7)Molar Volume: 167.2 cm3 ; (8)Polarizability: 21.1x10-24cm3 ; (9)Surface Tension: 39.5 dyne/cm ; (10)Enthalpy of Vaporization: 49.03 kJ/mol ; (11)Vapour Pressure: 0.0188 mmHg at 25°C

This chemical can be described computed from structure:
(1)SMILES: O=C(c1ccccc1)C(Br)(C)C
(2)InChI: InChI=1/C10H11BrO/c1-10(2,11)9(12)8-6-4-3-5-7-8/h3-7H,1-2H3
(3)InChIKey: QMOSZSHTSOWPRX-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C10H11BrO/c1-10(2,11)9(12)8-6-4-3-5-7-8/h3-7H,1-2H3
(5)Std. InChIKey: QMOSZSHTSOWPRX-UHFFFAOYSA-N

6. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

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

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

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

none

2.3 Other hazards which do not result in classification

none

8. Computational chemical data
  • Molecular Weight:227.101g/mol
  • Molecular Formula:C10H11BrO
  • Compound Is Canonicalized:True
  • Exact Mass:225.999
  • Monoisotopic Mass:225.999
  • Complexity:159
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:17.1A^2
  • Heavy Atom Count:12
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccBwIAAAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgBAAAABzASAmAAyAIAAAACI AqBSAAACAAAkAAAIiAEAAOgoIDKAFRCAIQAggAAIiZcIiMCOQAAAAAAAAACAAAAAAAAAAAAAAAAA AA==
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