Basic information
- CAS
2894-71-5- Standard SMILES
S=C1CN=C(c2ccccc2Cl)c2cc(Cl)ccc2N1- InChIKey
KFUPVMCNARYHKM-UHFFFAOYSA-N- Molecular formula
- C15H10Cl2N2S
- Average molar mass
- 321.2 g/mol
- Monoisotopic mass
- 319.99417468
Overview
structure given in first source
Names & identifiers
- Preferred name
- 7-chloro 5-(2-chlorophenyl)-1,3-dihydro-2H-(1,4)-benzodiazepine-2-thione
- IUPAC
- 7-chloro-5-(2-chlorophenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione
- English name
- 7-chloro 5-(2-chlorophenyl)-1,3-dihydro-2H-(1,4)-benzodiazepine-2-thione
- Molecular formula
- C15H10Cl2N2S
- Molecular weight
- 321.22
Names & synonyms
2894-71-57-Ccdbt7-Chloro 5-(2-chlorophenyl)-1,3-dihydro-2H-(1,4)-benzodiazepine-2-thioneDTXSID90183139RefChem:105906DTXCID501056307-Chloro-5-(2-chlorophenyl)-1,3-dihydro-2H-1,4-benzodiazepine-2-thione7-chloro-5-(2-chlorophenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione2H-1,4-Benzodiazepine-2-thione, 7-chloro-5-(2-chlorophenyl)-1,3-dihydro-MLS0005470677-Chloro-5-(2-chlorophenyl)-1,3-dihydro-2H-1,4-benzodiazepine-2-thione; 7-Chloro-1,3-dihydro-5-(o-chlorophenyl)-2H-1,4-benzodiazepin-2-thioneSCHEMBL7330628
Show more names
Delorazepam Impurity 17-Chloro-1,3-dihydro-5-(o-chlorophenyl)-2H-1,4-benzodiazepin-2-thione7-Chloro-5-(o-chlorophenyl)-1,3-dihydro-2H-1,4-benzodiazepine 2-thione7-CHLORO-5-(2-CHLOROPHENYL)-2-THIONO-2,3-DIHYDRO-1H-1,4-BENZODIAZEPINE(WXG00673)
CHEMBL1419766SCHEMBL11534409HMS2348D112H-1,4-Benzodiazepine-2-thione,7-chloro-5-(2-chlorophenyl)-1,3-dihydro-AKOS005067486NCGC00247104-01SMR000113872AE-641/00770046
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 56.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 413
Physicochemical properties
- Melting point
- 251 · 251-253 °C
- Boiling point
- 437.8 · 437.8±55.0 °C(Predicted)
- Density
- 1.42 · 1.42±0.1 g/cm3(Predicted)
- pka
- 9.58 · 9.58±0.40(Predicted)
- Symbol(GHS)
- 9 · GHS09,GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301-H410
- Precautionary statements
- 273 · P273-P391-P501-P264-P270-P301+P310-P321-P330-P405-P501
Safety & regulation
GHS classification
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P273, P301+P316, P321, P330, P391, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS09,GHS06
- Hazard statements
- H301-H410
- Precautionary statements
- P273-P391-P501-P264-P270-P301+P310-P321-P330-P405-P501
Chemistry & industry
Applications
UsesAn intermediate in the synthesis of the metabolite of Triazolam. Controlled Substance.
Suppliers4 total
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
凯试(上海)科技有限公司021-50135380 · [email protected]
Labnetwork lnc.+86-27-50766799 +86-18062016861 · [email protected]
艾吉析科技（上海）有限公司17721401538;17717235263 17721401538 · [email protected]
Related reactions
31 records
Compound notes
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