Chemical Properties of Benzene, (2-isothiocyanatoethyl)- (CAS 2257-09-2)

Benzene, (2-isothiocyanatoethyl)-

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InChI
InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
InChI Key
IZJDOKYDEWTZSO-UHFFFAOYSA-N
Formula
C9H9NS
SMILES
S=C=NCCc1ccccc1
Molecular Weight1
163.24
CAS
2257-09-2
Other Names
  • Isothiocyanic acid, phenethyl ester
  • «beta»-Phenethyl isothiocyanate
  • «beta»-Phenylethyl isothiocyanate
  • Phenethyl isothiocyanate
  • Phenethyl mustard oil
  • Phenylethyl isothiocyanate
  • Phenylethyl mustard oil
  • 2-Phenylethyl isothiocyanate
  • Isothiocyanic acid «beta»-phenylethyl ester
  • Phenylaethylsenfoel
  • NSC 87868

Physical Properties

Property Value Unit Source
Δfgas 291.51 kJ/mol Joback Calculated Property
Δvap 48.34 kJ/mol Joback Calculated Property
log10WS -2.63 Crippen Calculated Property
logPoct/wat 2.332 Crippen Calculated Property
McVol 131.640 ml/mol McGowan Calculated Property
Pc 3345.11 kPa Joback Calculated Property
Inp [1419.00; 1472.10]   Show Hide
Inp 1465.00 NIST
Inp Outlier 1472.10 NIST
Inp 1425.00 NIST
Inp 1429.00 NIST
Inp 1429.00 NIST
Inp 1454.00 NIST
Inp 1430.00 NIST
Inp 1419.00 NIST
Inp 1427.00 NIST
Inp 1425.00 NIST
Inp 1419.00 NIST
I [2216.00; 2234.00]   Show Hide
I 2234.00 NIST
I 2234.00 NIST
I 2216.00 NIST
I 2234.00 NIST
Tboil 577.95 K Joback Calculated Property
Tc 831.91 K Joback Calculated Property

Similar Compounds

(2-Isocyanatoethyl)benzene. 4-Methylphenethyl isothiocyanate. 2-(4-Chlorophenethyl) isothiocyanate. 4-(2-Isothiocyanatoethyl)phenol. 1-Chloro-4-(2-isocyanatoethyl)benzene. Benzeneethanamine. Methyl phenethylcarbamate. Acetamide, N-(2-phenylethyl)-. 2-Phenethylamine, N-dimethylaminomethylene-. N-Phenethyl O-methyl thiocarbamate. 1-Nitro-2-phenylethane. Benzeneethanamine, N-(phenylmethylene)-. Benzeneethanamine, N,N-dimethyl-. 2-(p-Tolyl)ethylamine. 4-Ethylphenethylamine.

Find more compounds similar to Benzene, (2-isothiocyanatoethyl)-.

Sources

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.