Phenethyl isothiocyanate Structure

Phenethyl isothiocyanate

Chemical Properties

Melting point 143~145℃
Boiling point 75 °C0.25 mm Hg
Density  1.094 g/mL at 25 °C(lit.)
FLAVIS Number 12.193 | Phenethyl isothiocyanate
FEMA  4014 | PHENETHYL ISOTHIOCYANATE
refractive index  n20/D 1.5888(lit.)
Flash point >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
Odor Type sulfurous
biological source synthetic
Water Solubility  insoluble
Sensitive  Moisture Sensitive
Merck  14,7226
JECFA Number 1563
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)
Substances Added to Food (formerly EAFUS) PHENETHYL ISOTHIOCYANATE
EWG's Food Scores 1
NCI Dictionary of Cancer Terms phenethyl isothiocyanate
FDA UNII 6U7TFK75KV
NCI Drug Dictionary phenethyl isothiocyanate
NIST Chemistry Reference Benzene, (2-isothiocyanatoethyl)-(2257-09-2)
EPA Substance Registry System Benzene, (2-isothiocyanatoethyl)- (2257-09-2)
UNSPSC Code 85151701
NACRES NA.24

Safety

Symbol(GHS) Exclamation Mark (GHS07)Health Hazard (GHS08)
Signal wordDanger
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  20/21/22-36/37/38-42-42/43
Safety Statements  23-26-36-36/37
RIDADR  UN 2206 6.1/PG 3
WGK Germany  3
RTECS  NX9115000
F  10-23
TSCA  TSCA listed
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)
NFPA 704:
1
2 1

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