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551-06-4

Basic Information
CAS No.: 551-06-4
Name: 1-Naphthyl isothiocyanate
Article Data: 61
Cas Database
Molecular Structure:
Molecular Structure of 551-06-4 (1-Naphthyl isothiocyanate)
Formula: C11H7 N S
Molecular Weight: 185.249
Synonyms: Isothiocyanicacid, 1-naphthyl ester (6CI,8CI); 1-Isothiocyanatonaphthalene; 1-Naphthylisothiocyanate; ANI; ANIT; NSC 89741; Naphthalen-1-yl isothiocyanate; a-Naphthyl isothiocyanate
EINECS: 208-990-8
Density: 1.11g/cm3
Melting Point: 55.5-57 ºC
Boiling Point: 339.3°Cat760mmHg
Flash Point: 167.2°C
Solubility: insoluble
Appearance: white crystalline powder
Hazard Symbols:
Risk Codes: R23/24/25   
Safety: Poison by ingestion and intraperitoneal routes. May cause dermatitis, chills, fever, and kidney injury. Can be absorbed by the intact skin when in solution. Mutation data reported. When heated to decomposition it emits very toxic fumes of NOx and SOx. See also THIOCYANATES.
Transport Information: UN 2811
PSA: 44.45000
LogP: 3.57410
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Chemistry

Product Name: Isothiocyanic acid-1-naphthyl ester (CAS NO.551-06-4)


Molecular Formula: C11H7NS
Molecular Weight: 185.24g/mol
Mol File: 551-06-4.mol
Einecs: 208-990-8
Appearance: White crystalline powder
Melting Point: 55.5-57 °C(lit.)
Boiling point: 339.3 °C at 760 mmHg
Storage Temperature: 2-8°C
Flash Point: 167.2 °C
Density: 1.11 g/cm3
Water Solubility: Insoluble
Sensitive: Moisture Sensitive
Stability: Stable, but moisture sensitive. Incompatible with strong oxidizing agents.
Surface Tension: 40.2 dyne/cm
Enthalpy of Vaporization: 55.97 kJ/mol
Vapour Pressure: 0.000182 mmHg at 25°C
XLogP3: 4.3
H-Bond Donor: 0
H-Bond Acceptor: 1
Product Categories: Thiocyanates/IsothiocyanatesDerivatization Reagents; Derivatization Reagents HPLC; Organic Building Blocks; Sulfur Compounds; UV-VIS

Uses

 Isothiocyanic acid-1-naphthyl ester (CAS NO.551-06-4) is used as analytical reagents and organic synthesis intermediates.

Production

From α-naphthyl thiourea in chlorobenzene was heated to return the system. The α-naphthyl-thiourea join the chlorobenzene, the heating return dissolved and continue to return to 8h. Chlorobenzene recovery after decompression, cooling crystallization, with n-hexane extraction, recovery of n-hexane, were crude, acetone recrystallization that was finished, the yield of 85%.

Toxicity Data With Reference

1.    

mmo-sat 100 µg/plate ABCHA6 44,3017,80

2.    

dns-rat:lvr 10 µmol/L

    ENMUDM    Environmental Mutagenesis. 3 (1981),11.
3.    

orl-rat LD50:200 mg/kg

    JPBAA7    Journal of Pathology and Bacteriology. 76 (1958),175.
4.    

orl-mus LD50:105 mg/kg

    CTYAD8    Zhongcaoyao. Chinese Herbal Medicine. 17 (1986),307.
5.    

ipr-mus LD50:152 mg/kg

    JJIND8    JNCI, Journal of the National Cancer Institute. 62 (1979),911.

Consensus Reports

EPA Genetic Toxicology Program. Reported in EPA TSCA Inventory.

Safety Profile

Safety Information of Isothiocyanic acid-1-naphthyl ester (CAS NO.551-06-4):
Hazard Codes: T
Risk Statements: 20/21-25-36/37/38-42-23/24/25
20:  Harmful by inhalation 
21:  Harmful in contact with skin 
23:  Toxic by inhalation 
24:  Toxic in contact with skin 
25:  Toxic if swallowed  
36:  Irritating to the eyes 
37:  Irritating to the respiratory system 
38:  Irritating to the skin 
42:  May cause sensitization by inhalation
Safety Statements: 22-26-36/37-45-24/25
22:  Do not breathe dust  
24:  Avoid contact with skin 
25:  Avoid contact with eyes 
26:  In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36:  Wear suitable protective clothing  
37:  Wear suitable gloves  

Specification

 Isothiocyanic acid-1-naphthyl ester ,its CAS NO. is 551-06-4,the synonyms is 1-Isothiocyanatenaphthalene ; 1-Isothiocyanate-naphthalene ; 1-Isothiocyanato-naphthalen ; 1-Isothiocyanatonaphthalene ; 1-Iso-Thiocyanatonaphthalene ; 1-Naftylisothiokyanat ; 1-Naphthalene isothiocyanate ; Alpha-Naphthysothiocyanate .