Molecular properties
- Formula
- C8H7NS
- Molar mass
- 149.22 g·mol−1
- Exact mass
- 149.0299 Da
- 6
- PubChem CID
- 2346
Molecule record
isothiocyanatomethylbenzene
C8H7NS
149.22 g/mol
Loading structure
Functional groups
Alkane / alkyl carbon
Aromatic ring
Physical properties
No source-backed physical properties are curated for this molecule yet.
Common names and synonyms
- 210-753-9
- 622-78-6
- 871J6YOR8Q
- AB 2 (VAN)
- BITC
- Benzene, (isothiocyanatomethyl)-
- Benzylisothiocyanate
- Benzylsenfoel
Show all 24 synonyms
- Benzylsenfoel [German]
- CHEBI:17484
- DTXCID60155
- DTXSID0020155
- FEMA NO. 4428
- Isothiocyanic acid, benzyl ester
- MFCD00004819
- NSC-118976
- NSC118976
- PMITC cpd
- RefChem:29655
- Tromacaps
- Tromalyt
- Urogran
- benzyl isothiocyanate
- phenylmethyl isothiocyanate
Structure identifiers
- Canonical SMILES
- S=C=NCc1ccccc1
- Isomeric SMILES
- C1=CC=C(C=C1)CN=C=S
- InChI
- InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2
- InChIKey
- MDKCFLQDBWCQCV-UHFFFAOYSA-N
- PubChem CID
- 2346
Spectroscopy
Tabs appear only for spectra stored with clear provenance.
No redistributable or simulated spectroscopy record is attached yet.
Simulated NMR
On-demand educational prediction for isothiocyanatomethylbenzene; not experimental data.
Simulated EI mass spectrum
On-demand educational fragmentation for isothiocyanatomethylbenzene; not experimental data.
Sources
Molecule identity
Retrieved 8/20/2026. Reuse status is summarized by the badge; open the source for full details.