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1985-12-2

Basic Information
CAS No.: 1985-12-2
Name: 4-BROMOPHENYL ISOTHIOCYANATE
Article Data: 85
Molecular Structure:
Molecular Structure of 1985-12-2 (4-BROMOPHENYL ISOTHIOCYANATE)
Formula: C7H4BrNS
Molecular Weight: 214.085
Synonyms: Isothiocyanicacid, p-bromophenyl ester (6CI,8CI);1-Bromo-4-isothiocyanatobenzene;1-Isothiocyanato-4-bromobenzene;Bromobenzene-4-isothiocyanate;NSC 72012;Trichofytocid;Trichophytocid;p-Bromophenyl isothiocyanate;
EINECS: -0
Density: 1.502 g/cm3
Melting Point: 56-58 °C(lit.)
Boiling Point: 280.098 °C at 760 mmHg
Flash Point: 123.199 °C
Solubility: 11.56mg/L(25 oC)
Appearance: white to light yellow crystalline powder
Hazard Symbols: HarmfulXn,IrritantXi,CorrosiveC
Risk Codes: 20/21/22-36/37/38-42
Safety: 22-26-36/37-45
Transport Information: UN 2811
PSA: 44.45000
LogP: 3.18340
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Chemistry

IUPAC Name: 1-Bromo-4-isothiocyanatobenzene
CAS: 1985-12-2
Formula: C7H4BrNS
Molecular Weight: 214.08
Molecular Structure of 1-Bromo-4-isothiocyanatobenzene (CAS NO.1985-12-2):

Density: 1.5 g/cm3 
Flash Point: 123.2 °C
Melting Point: 56-58 °C(lit.)
Boiling Point: 280.1 °C at 760 mmHg  
Index of Refraction: 1.622 
Molar Refractivity: 50.18 cm
Molar Volume: 142.4 cm3 
Polarizability: 19.89×10-24cm3 
Surface Tension: 41.6 dyne/cm
Appearance: white to light yellow crystalline powder
Enthalpy of Vaporization: 49.8 kJ/mol 
Vapour Pressure: 0.00656 mmHg at 25°C 
Water Solubility: 13.38(mg/L) at 25°C 
Product Categories: organic building blocks;reagents for protein sequencingorganic building blocks;protein sequencing;protein structural analysis;Sulfur compounds;thiocyanates/isothiocyanates.

Toxicity Data With Reference

1.    

orl-rat LD50:400 mg/kg

    FCTXAV    Food and Cosmetics Toxicology. 5 (1967),741.
2.    

ipr-rat LDLo:100 mg/kg

    ARZNAD    Arzneimittel-Forschung. Drug Research. 19 (1969),558.
3.    

ipr-mus LDLo:100 mg/kg

    ARZNAD    Arzneimittel-Forschung. Drug Research. 21 (1971),121.

Safety Profile

Poison by ingestion and intraperitoneal routes. When heated to decomposition it emits toxic fumes of SOx, Br, and NOx. See also THIOCYANATES and ESTERS.
Safety Information about 1-Bromo-4-isothiocyanatobenzene (CAS NO.1985-12-2):
Hazard Codes
Xn:
Xi:    C: 
Risk Statements about 1-Bromo-4-isothiocyanatobenzene (CAS NO.1985-12-2):
R20/21/22: Harmful by inhalation, in contact with skin and if swallowed.
R36/37/38: Irritating to eyes, respiratory system and skin.
R42: May cause sensitization by inhalation.
Safety Statements about 1-Bromo-4-isothiocyanatobenzene (CAS NO.1985-12-2):
S22: Do not breathe dust.
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36/37: Wear suitable protective clothing and gloves.
S45: In case of accident or if you feel unwell, seek medical advice immediately (show label where possible).
F10: Keep under argon.
F21: Sensitive to humidity.
RIDADR: 2811
WGK Germany: 3
RTECS: NX8400000
Hazard Note: Harmful/Irritant
HazardClass: 6.1
PackingGroup: III

Specification

  The chemical synonyms of 1-Bromo-4-isothiocyanatobenzene (CAS NO.1985-12-2) are  P-bromophenyl isothiocyanate ; Benzene, 1-bromo-4-isothiocyanato- ; Bromobenzene-4-isothiocyanate ; Isothiocyanic acid, p-bromophenyl ester ; Isothiocyanicacid,p-bromophenylester ; Phenylisothiocyanate, 4-bromo ; Trichofytocid ; 4-Bromophenyl isothiocyanate . As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. Use foam, dry chemical, or carbon dioxide. Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes. Use only in a chemical fume hood. Keep refrigerated. (Store below 4°C/39°F.) Store in a tightly closed container. Store in a dry area.