2257-09-2

Name Phenylethyl isothiocyanate
CAS 2257-09-2
EINECS(EC#) 218-855-5
Molecular Formula C9H9NS
MDL Number MFCD00004821
Molecular Weight 163.24
MOL File 2257-09-2.mol

Chemical Properties

Appearance Light Yellow Liquid
Melting point  143~145℃
Boiling point  75 °C0.25 mm Hg
density  1.094 g/mL at 25 °C(lit.)
FEMA  4014
refractive index  n20/D 1.5888(lit.)
Fp  >230 °F
storage temp.  2-8°C
solubility  DMF: 30 mg/ml,DMSO: 30 mg/ml,Ethanol: 30 mg/ml
form  Liquid
color  Clear colorless to yellow
Specific Gravity 1.09
Odor at 0.01 % in propylene glycol. green horseradish gooseberry watercress
biological source synthetic
Odor Type sulfurous
Water Solubility  insoluble
Sensitive  Moisture Sensitive
JECFA Number 1563
Merck  7226
BRN  2084162
Cosmetics Ingredients Functions PERFUMING
InChI 1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
InChIKey IZJDOKYDEWTZSO-UHFFFAOYSA-N
SMILES S=C=NCCc1ccccc1
LogP 3.47
CAS DataBase Reference 2257-09-2(CAS DataBase Reference)
NIST Chemistry Reference Benzene, (2-isothiocyanatoethyl)-(2257-09-2)
Storage Precautions Store under nitrogen;Moisture sensitive
EPA Substance Registry System 2257-09-2(EPA Substance)

Safety Data

Symbol(GHS)  Exclamation Mark (GHS07)Health Hazard (GHS08)
GHS07,GHS08
Signal word  Danger
Hazard statements  H302+H312+H332-H315-H317-H319-H334-H335
Precautionary statements  P261-P264-P280-P301+P312-P302+P352+P312-P305+P351+P338
Hazard Codes  Xn
Risk Statements 
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.
R42/43:May cause sensitization by inhalation and skin contact .
Safety Statements 
S23:Do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer) .
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36:Wear suitable protective clothing .
S36/37:Wear suitable protective clothing and gloves .
RIDADR  UN 2206 6.1/PG 3
WGK Germany  3
RTECS  NX9115000
F  10-23
TSCA  Yes
HazardClass  8
PackingGroup  III
HS Code  29309090
Storage Class 10 - Combustible liquids
Hazard Classifications Acute Tox. 4 Dermal
Acute Tox. 4 Inhalation
Acute Tox. 4 Oral
Eye Irrit. 2
Resp. Sens. 1
Skin Irrit. 2
Skin Sens. 1
STOT SE 3
Toxicity
LD50 in mice (mg/kg): 700 orally; 150 s.c.; 50 i.v. (Lichtenstein)

Hazard Information

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