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Home> Encyclopedia >   /  Benzene & Derivatives  /  Pharmaceutical Intermediates  /  Organic Intermediate
1-Fluoronaphthalene structure
1-Fluoronaphthalene structure

1-Fluoronaphthalene

Iupac Name:1-fluoronaphthalene
CAS No.: 321-38-0
Molecular Weight:146.16100
Modify Date.: 2022-11-12 05:43
Introduction: A fluorinated naphthalene derivative that is metabolized by fungal monooxygenase-epoxide hydrolase. Duloxetine (D721000) impurity. View more+
1. Names and Identifiers
1.1 Name
1-Fluoronaphthalene
1.2 Synonyms

1-FLUORO NAPHTHALENE Fluoronaphthalene Naphthalene, 1-fluoro- NSC 4690 α-Fluoronaphthalene

1.3 CAS No.
321-38-0
1.4 CID
9450
1.5 EINECS(EC#)
206-287-0
1.6 Molecular Formula
C10H7F (isomer)
1.7 Inchi
InChI=1S/C10H7F/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H
1.8 InChkey
CWLKTJOTWITYSI-UHFFFAOYSA-N
1.9 Canonical Smiles
C1=CC=C2C(=C1)C=CC=C2F
1.10 Isomers Smiles
C1=CC=C2C(=C1)C=CC=C2F
2. Properties
3.1 Density
1.1322g/mLat 20°C(lit.)
3.1 Melting point
−13°C(lit.)
3.1 Boiling point
215°C(lit.)
3.1 Refractive index
n20/D 1.593(lit.)
3.1 Flash Point
150°F
3.1 Precise Quality
146.05300
3.1 PSA
0.00000
3.1 logP
2.97890
3.1 Appearance
Not Available
3.2 Storage
Ambient temperatures.
3.3 Chemical Properties
clear slightly yellow to yellow-brown liquid
3.4 Color/Form
Powder
3.5 Physical
PHYSICAL DESCRIPTION: Needles. (NTP, 1992)
3.6 Water Solubility

3.7 Stability
Stable. Incompatible with strong oxidizing agents.
3.8 StorageTemp
Keep away from heat, sparks, and flame. Keep away from sources of ignition. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
3. Use and Manufacturing
4.1 General Description
Needles.
4.2 GHS Classification
Signal: Warning
GHS Hazard Statements
Aggregated GHS information provided by 40 companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Reported as not meeting GHS hazard criteria by 3 of 40 companies. For more detailed information, please visit ECHA C&L website

Of the 8 notification(s) provided by 37 of 40 companies with hazard statement code(s):

H315 (97.3%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (97.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (94.59%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

Precautionary Statement Codes
P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
4.3 Usage
A fluorinated naphthalene derivative that is metabolized by fungal monooxygenase-epoxide hydrolase. Duloxetine (D721000) impurity.
4. Safety and Handling
5.1 Symbol
GHS07;
5.1 Hazard Codes
Xi
5.1 Signal Word
Warning
5.1 Risk Statements
R36/37/38
5.1 Safety Statements
S26-S36-S36/37-S24/25-S23-S53
5.1 Hazard Class
IRRITANT
5.1 Hazard Declaration
H315; H319; H335
5.1 RIDADR
UN 2810
5.1 Caution Statement
P261; P305 + P351 + P338
5.1 WGK Germany
3
5.1 RTECS
QJ7100000
5.1 Report

The 1-Fluoronaphthalene, with its CAS registry number 321-38-0, has the systematic name of Naphthalene, 1-fluoro-. And it is usually used as?the organic reagent and pharmaceutical intermediate.

The physical properties of this chemical are as below: (1)ACD/LogP: 3.50; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.5; (4)ACD/LogD (pH 7.4): 3.5; (5)ACD/BCF (pH 5.5): 269.48; (6)ACD/BCF (pH 7.4): 269.48; (7)ACD/KOC (pH 5.5): 1911.52; (8)ACD/KOC (pH 7.4): 1911.52; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 0; (13)Index of Refraction: 1.606; (14)Molar Refractivity: 44.08 cm3; (15)Molar Volume: 127.7 cm3; (16)Polarizability: 17.47×10-24 cm3; (17)Surface Tension: 38.4 dyne/cm; (18)Density: 1.144 g/cm3; (19)Flash Point: 65.6 °C; (20)Enthalpy of Vaporization: 43.29 kJ/mol; (21)Boiling Point: 215 °C at 760 mmHg; (22)Vapour Pressure: 0.221 mmHg at 25°C; (23)Exact Mass: 146.053178; (24)MonoIsotopic Mass: 146.053178; (25)Heavy Atom Count: 11; (26)Complexity: 133.

Production method of this chemical: 1-[1]naphthyl-ethanol could react to produce 1-Fluoronaphthalene. This reaction could happen in the presence of the reagent of CsSO4F and the solvent of acetonitrile.

Use of this chemical: 1-Fluoronaphthalene could react to produce 3-fluoro-1,2-benzenedicarboxylic acid. This reaction could happen in the presence of the reagent of KMnO4 with its yield of 47%.?


?
When you are dealing with this kind of chemical, you should be cautious. For one thing, it is irritating to eyes, respiratory system and skin and may cause inflammation to the skin or other mucous membranes. And it may cause sensitization by skin contact and have possible risk of harm to the unborn child. For another thing, it is toxic which may at low levels cause damage to health. And it may cause cancer and will be toxic if by inhalation, in contact with skin and if swallowed. Besides, if in case of contact with eyes, rinse immediately with plenty of water and seek medical advice. In addition, it is highly flammable which may catch fire in contact with air, only needing brief contact with an ignition source. And it has a very low flash point or evolve highly flammable gases in contact with water.?

There, you should take different measures to deal with different cases. The first important thing is to wear suitable protective clothing, and then try to avoid contacting with skin and eyes and avoid exposure - obtain special instruction before use. Besides, do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer).

Additionally, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: C1=CC=C2C(=C1)C=CC=C2F
(2)InChI: InChI=1S/C10H7F/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H
(3)InChIKey: CWLKTJOTWITYSI-UHFFFAOYSA-N?

Below are the toxicity information of this chemical:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LDLo oral 380mg/kg (380mg/kg) ? Journal of Laboratory and Clinical Medicine. Vol. 22, Pg. 1133, 1937.

5.2 Specification

The 1-Fluoronaphthalene, with its CAS registry number 321-38-0, has the systematic name of Naphthalene, 1-fluoro-. And it is usually used as?the organic reagent and pharmaceutical intermediate.

The physical properties of this chemical are as below: (1)ACD/LogP: 3.50; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.5; (4)ACD/LogD (pH 7.4): 3.5; (5)ACD/BCF (pH 5.5): 269.48; (6)ACD/BCF (pH 7.4): 269.48; (7)ACD/KOC (pH 5.5): 1911.52; (8)ACD/KOC (pH 7.4): 1911.52; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 0; (13)Index of Refraction: 1.606; (14)Molar Refractivity: 44.08 cm3; (15)Molar Volume: 127.7 cm3; (16)Polarizability: 17.47×10-24 cm3; (17)Surface Tension: 38.4 dyne/cm; (18)Density: 1.144 g/cm3; (19)Flash Point: 65.6 °C; (20)Enthalpy of Vaporization: 43.29 kJ/mol; (21)Boiling Point: 215 °C at 760 mmHg; (22)Vapour Pressure: 0.221 mmHg at 25°C; (23)Exact Mass: 146.053178; (24)MonoIsotopic Mass: 146.053178; (25)Heavy Atom Count: 11; (26)Complexity: 133.

Production method of this chemical: 1-[1]naphthyl-ethanol could react to produce 1-Fluoronaphthalene. This reaction could happen in the presence of the reagent of CsSO4F and the solvent of acetonitrile.

Use of this chemical: 1-Fluoronaphthalene could react to produce 3-fluoro-1,2-benzenedicarboxylic acid. This reaction could happen in the presence of the reagent of KMnO4 with its yield of 47%.?


?
When you are dealing with this kind of chemical, you should be cautious. For one thing, it is irritating to eyes, respiratory system and skin and may cause inflammation to the skin or other mucous membranes. And it may cause sensitization by skin contact and have possible risk of harm to the unborn child. For another thing, it is toxic which may at low levels cause damage to health. And it may cause cancer and will be toxic if by inhalation, in contact with skin and if swallowed. Besides, if in case of contact with eyes, rinse immediately with plenty of water and seek medical advice. In addition, it is highly flammable which may catch fire in contact with air, only needing brief contact with an ignition source. And it has a very low flash point or evolve highly flammable gases in contact with water.?

There, you should take different measures to deal with different cases. The first important thing is to wear suitable protective clothing, and then try to avoid contacting with skin and eyes and avoid exposure - obtain special instruction before use. Besides, do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer).

Additionally, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: C1=CC=C2C(=C1)C=CC=C2F
(2)InChI: InChI=1S/C10H7F/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H
(3)InChIKey: CWLKTJOTWITYSI-UHFFFAOYSA-N?

Below are the toxicity information of this chemical:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LDLo oral 380mg/kg (380mg/kg) ? Journal of Laboratory and Clinical Medicine. Vol. 22, Pg. 1133, 1937.

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

9. Other Information
9.0 Usage
1-Fluoronaphthalene is used in t-BuLi-mediated synthesis of 6-substituted phenanthridines. It is also used as a pharmaceutical intermediate.
10. Computational chemical data
  • Molecular Weight: 146.16100g/mol
  • Molecular Formula: C10H7F
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 146.053178385
  • Monoisotopic Mass: 146.053178385
  • Complexity: 133
  • Rotatable Bond Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 1
  • Topological Polar Surface Area: 0
  • 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: AAADcYBwAQAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAGQAAAAAADACAGAgwAMAAAACAAiBCAAACAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAgIAOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==
11. Question & Answer
  • Product Description 1-Fluornaphthalene is an organofluorine chemical compound from the group of naphthalene derivatives and fluoroaromatics. It is a colorless, combustible liquid, which is insoluble in water. Synthesis 1-Fluoronaphthalene can be obtained by reacting naphthalene with Selectfluor. Ap...
  • Fig 1. Chemical structure formula and three-dimensional structure of 1-Fluoronaphthalene 1-Fluonaphthalene (321-38-0) is a colorless to pale yellow transparent liquid. 1-Fluoronaphthalene is an organofluorine chemical compound from the group of naphthalene derivatives and fluoroaromatics. Its chemi...
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