Input interpretation
(2-bromoethyl)benzene | butyl isothiocyanate
Chemical names and formulas
| (2-bromoethyl)benzene | butyl isothiocyanate formula | C_6H_5CH_2CH_2Br | CH_3(CH_2)_3NCS Hill formula | C_8H_9Br | C_5H_9NS name | (2-bromoethyl)benzene | butyl isothiocyanate IUPAC name | 2-bromoethylbenzene | 1-isothiocyanatobutane alternate names | 1-bromo-2-phenylethane | 2-bromoethylbenzene | 2-phenethyl bromide | 2-phenylethyl bromide | beta-bromoethylbenzene | phenethyl bromide | phenylethyl bromide | 1-isothiocyanatobutane | butane, 1-isothiocyanato- | butyl mustard oil | N-butyl isothiocyanate mass fractions | Br (bromine) 43.2% | C (carbon) 51.9% | H (hydrogen) 4.9% | C (carbon) 52.1% | H (hydrogen) 7.88% | N (nitrogen) 12.2% | S (sulfur) 27.8%
Structure diagrams
| (2-bromoethyl)benzene | butyl isothiocyanate vertex count | 9 | 7 edge count | 9 | 6 Schultz index | 399 | 204 Wiener index | 94 | 56 Hosoya index | 70 | 21 Balaban index | 2.078 | 2.447
3D structure
3D structure
Basic properties
| (2-bromoethyl)benzene | butyl isothiocyanate molar mass | 185.06 g/mol | 115.2 g/mol phase | liquid (at STP) | liquid (at STP) melting point | -56 °C | boiling point | 220.5 °C | 70.5 °C density | 1.355 g/cm^3 | 0.955 g/cm^3
Units
Liquid properties
| (2-bromoethyl)benzene | butyl isothiocyanate density | 1.355 g/cm^3 | 0.955 g/cm^3 vapor pressure | 0.17 mmHg | surface tension | 0.03923 N/m | 0.03134 N/m refractive index | 1.556 | 1.5
Units
Thermodynamic properties
| (2-bromoethyl)benzene molar heat of vaporization | 43.8 kJ/mol (kilojoules per mole) specific heat of vaporization | 0.237 kJ/g (kilojoules per gram)
Chemical identifiers
| (2-bromoethyl)benzene | butyl isothiocyanate CAS number | 103-63-9 | 592-82-5 Beilstein number | 507487 | 906839 PubChem CID number | 7666 | 11613 PubChem SID number | 24891921 | 24855329 SMILES identifier | C1=CC=C(C=C1)CCBr | CCCCN=C=S InChI identifier | InChI=1/C8H9Br/c9-7-6-8-4-2-1-3-5-8/h1-5H, 6-7H2 | InChI=1/C5H9NS/c1-2-3-4-6-5-7/h2-4H2, 1H3 RTECS number | CY9032000 | NX8420500 MDL number | MFCD00000240 | MFCD00004824
NFPA label
NFPA label
| (2-bromoethyl)benzene | butyl isothiocyanate NFPA health rating | 1 | 2 NFPA fire rating | 2 | 2 NFPA reactivity rating | 0 | 0
Safety properties
| (2-bromoethyl)benzene | butyl isothiocyanate flash point | 89.44 °C | 66.11 °C