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784-38-3 structure

Methanone,(2-amino-5-chlorophenyl)(2-fluorophenyl)-

Iupac Name:(2-amino-5-chlorophenyl)-(2-fluorophenyl)methanone
CAS No.:784-38-3
EINECS(EC#): 212-316-8
Molecular Weight:249.669
Molecular Formula:C13H9ClFNO (isomer)
1. Names and Identifiers
1.1 Synonyms

(2-amino-5-chloro-phenyl)-(2-fluorophenyl)methanone (2-amino-5-chlorophenyl)-(2-fluorophenyl)methanone (2-amino-5-chlorophenyl)(2-fluorophenyl)methanone (2-amino-5-chlorophenyl)(2-fluorophenyl)methanone # 2-amino-2'-fluoro-5-chlorobenzophenone 2-amino-5-chloro-2 2-amino-5-chloro-2' -fluorobenzophenone 2-amino-5-chloro-2 inverted exclamation mark -fluorobenzophenone 2-amino-5-chloro-2/'-fluorobenzophenone 2-amino-5-chloro-2'-fluorobenzophenone 2-amino-5-chloro-2'-fluoro-benzophenone 2-amino-5-chloro-2'-fluorobenzophenone, 98% 2-amino-5-chlorophenyl 2-fluorophenyl ketone 4-chloro-2-(2-fluorobenzoyl)aniline 784a383 A20918 AB0010887 AB01321091-02 AC-10738 AC1L2CY5 AC1Q3QDS AC1Q50R1 AC1Q5209 ACMC-1BD5R AJ-09487 AK-94848 AKOS000120653 AN-47615 ANW-37183 AS-11859 BB_SC-3256 BBL010025 benzophenone, 2-amino-5-chloro-2'-fluoro- Benzophenone,2-amino-5-chloro-2'-fluoro- (7CI,8CI) cas-784-38-3 CHEMBL3183508 CS-W002172 DB-020463 dsstox_gsid_57832 dsstox_rid_97505 DTXSID5057832 einecs 212-316-8 -fluorobenzophenone FT-0611155 GTGMXPIQRQSORU-UHFFFAOYSA-N I01-1970 KB-68086 LS10595 M-1603 MCULE-7452770269 methanone, (2-amino-5-chlorophenyl)(2-fluorophenyl)- mfcd00038381 MOLPORT-000-150-985 NCGC00253725-01 OR006576 PUBCHEM3252 RP28873 SBB003151 SCHEMBL333224 sr-01000944771 SR-01000944771-1 ST24033811 STK711123 SY016458 TC-125928 VZ23661 W-104282 ZB001869 ZINC56879

1.2 Inchi
InChI=1S/C13H9ClFNO/c14-8-5-6-12(16)10(7-8)13(17)9-3-1-2-4-11(9)15/h1-7H,16H2
1.3 InChkey
GTGMXPIQRQSORU-UHFFFAOYSA-N
1.4 Canonical Smiles
C1=CC=C(C(=C1)C(=O)C2=C(C=CC(=C2)Cl)N)F
2. 3D Conformer
3. Properties
3.1 Appearance
Yellow needle crystal
3.2 Density
1.342
3.3 Melting Point
93-97℃
3.4 Boiling Point
432.2 °C at 760 mmHg
3.5 Flash Point
215.2 °C
3.6 Stability
Stable under normal temperatures and pressures.
3.6 Stability
3.7 HS Code
2922399090
3.8 Storage temp
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
4. Safety and Handling
4.1 Hazard Codes
Xi
4.2 Risk Statements
R36/37/38
4.3 Safety Statements
S24/25
4.4 Specification

The Methanone,(2-amino-5-chlorophenyl)(2-fluorophenyl)-, with its CAS registry number 784-38-3, has the IUPAC name of (2-amino-5-chlorophenyl)-(2-fluorophenyl)methanone. This is a kind of yellow fine powder, and it could be used in the synthesis of diazepam and other benzodiazepines. Besides, its product categories are including Fine Chemical & Intermediates; Aromatic Benzophenones & Derivatives (substituted); Flurazepam; Aromatics; Heterocycles; C13 to C14; Carbonyl Compounds; Ketones.

The characteristics of Methanone,(2-amino-5-chlorophenyl)(2-fluorophenyl)- are as follows: (1)ACD/LogP: 3.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.15; (4)ACD/LogD (pH 7.4): 3.15; (5)ACD/BCF (pH 5.5): 145.38; (6)ACD/BCF (pH 7.4): 145.38; (7)ACD/KOC (pH 5.5): 1228.94; (8)ACD/KOC (pH 7.4): 1228.94; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 20.31; (13)Index of Refraction: 1.618; (14)Molar Refractivity: 65.17 cm3; (15)Molar Volume: 185.9 cm3; (16)Polarizability: 25.83×10-24 cm3; (17)Surface Tension: 50.4 dyne/cm; (18)Density: 1.342 g/cm3; (19)Flash Point: 215.2 °C; (20)Enthalpy of Vaporization: 68.79 kJ/mol; (21)Boiling Point: 432.2 °C at 760 mmHg; (22)Vapour Pressure: 1.13E-07 mmHg at 25°C; (23)Exact Mass: 249.03567; (24)MonoIsotopic Mass: 249.03567; (25)Topological Polar Surface Area: 43.1; (26)Heavy Atom Count: 17; (27)Complexity: 287.

When you are dealing with this chemical, you should be careful. This is irritating to eyes, respiratory system and skin and may cause inflammation to the skin or other mucous membranes. Therefore, you should wear suitable protective clothing, gloves and eye/face protection, and then avoid contacting with skin and eyes. And then in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: C1=CC=C(C(=C1)C(=O)C2=C(C=CC(=C2)Cl)N)F
(2)InChI: InChI=1S/C13H9ClFNO/c14-8-5-6-12(16)10(7-8)13(17)9-3-1-2-4-11(9)15/h1-7H,16H2
(3)InChIKey: GTGMXPIQRQSORU-UHFFFAOYSA-N?

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 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

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

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.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

Storage

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

8. Precursor and Product
9. Computational chemical data
  • Molecular Weight:249.669g/mol
  • Molecular Formula:C13H9ClFNO
  • Compound Is Canonicalized:True
  • Exact Mass:249.036
  • Monoisotopic Mass:249.036
  • Complexity:287
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:43.1A^2
  • Heavy Atom Count:17
  • 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: AAADccByIQAEAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHwIQAAAADA6BmCgwwIBAAACI AqRSQACCAAAkBwAIiAEAZsgIIDqBl5GAIYBgkAAIyccYiMCOAABAIAACAAAAAIBAAAQAAAAAAAAA AA==
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