3694-58-4 Benzene, 1-chloro-3-(isothiocyanatomethyl)- (9CI) Isothiocyanic acid, m-chlorobenzyl ester 4-12-00-02365 (Beilstein Handbook Reference) BRN 2085926 m-Chlorobenzyl isothiocyanate 3-Chlorobenzyl isothiocyanate 1-Chloro-3-(isothiocyanatomethyl)benzene Isothiocyanic acid, 3-chlorobenzyl ester CAS 3694-58-4
| CAS No. | 3694-58-4 |
| Molecular Formula | C8H6ClNS |
| Molecular Weight | 183.66 g/mol |
| Category | Pharmaceutical Standards / API Standards |
| Availability | In Stock |
Chemical Structure
Description
The occurrence of 3694-58-4 Benzene, 1-chloro-3-(isothiocyanatomethyl)- (9CI) Isothiocyanic acid, m-chlorobenzyl ester 4-12-00-02365 (Beilstein Handbook Reference) BRN 2085926 m-Chlorobenzyl isothiocyanate 3-Chlorobenzyl isothiocyanate 1-Chloro-3-(isothiocyanatomethyl)benzene Isothiocyanic acid, 3-chlorobenzyl ester is closely related to a nitrogen-containing heterocyclic scaffold, a nitrile group, sulfur-containing functionality, chlorine substitution in its molecular formula, which determines its behaviour during synthesis, purification, or degradation.
3694-58-4 Benzene, 1-chloro-3-(isothiocyanatomethyl)- (9CI) Isothiocyanic acid, m-chlorobenzyl ester 4-12-00-02365 (Beilstein Handbook Reference) BRN 2085926 m-Chlorobenzyl isothiocyanate 3-Chlorobenzyl isothiocyanate 1-Chloro-3-(isothiocyanatomethyl)benzene Isothiocyanic acid, 3-chlorobenzyl ester (CAS 3694-58-4) is a high-purity analytical reference standard with the molecular formula C8H6ClNS and a molecular weight of 183.66 g/mol.
Structurally, 3694-58-4 Benzene, 1-chloro-3-(isothiocyanatomethyl)- (9CI) Isothiocyanic acid, m-chlorobenzyl ester 4-12-00-02365 (Beilstein Handbook Reference) BRN 2085926 m-Chlorobenzyl isothiocyanate 3-Chlorobenzyl isothiocyanate 1-Chloro-3-(isothiocyanatomethyl)benzene Isothiocyanic acid, 3-chlorobenzyl ester (C8H6ClNS) contains a nitrogen-containing heterocyclic scaffold, a nitrile group, sulfur-containing functionality, chlorine substitution. The molecule exhibits a degree of unsaturation (DBE) of 6.0, corresponding to approximately 6 ring(s) or double-bond equivalent(s). With a molecular weight of 183.66 g/mol, it falls into the medium-molecular-weight range. Halogen substitution (F/Cl/Br/I) produces a distinctive isotope pattern in mass spectrometry, a valuable aid for qualitative confirmation.
Recommended for analytical method development and validation; each product is supplied with a full Certificate of Analysis (COA) ensuring ISO 17034 metrological traceability.
The assigned purity is verified by mass-balance and quantitative NMR (qNMR) approaches, with the expanded uncertainty reported at a 95% confidence level (k=2). Batch homogeneity and stability are independently assessed for every lot.
Physical & Chemical Properties
| Molecular Formula | C8H6ClNS |
| Molecular Weight | 183.66 g/mol |
| Purity | 97%+ |
| Storage | Store at 2-8°C, protect from light, keep tightly closed to prevent evaporation |
| Solubility (reference) | Soluble in methanol, acetonitrile, DMSO |
| Stability | May oxidize slowly on prolonged air exposure; Light-sensitive; avoid direct strong light |
| Degree of Unsaturation (DBE) | 6.0 |
| UV Absorption | UV-absorbing |
| Structural Features | Aromatic ring present |
| CAS Registry Year (est.) | 1958 |
| Halogen Content | Cl-containing |
| Nitrogen Atoms | 1 |
| Sulfur Atoms | 1 |
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