Basic information
- CAS
199915-38-3- Standard SMILES
O=C(N=C=S)OCC1c2ccccc2-c2ccccc21- InChIKey
DHMYULZVFHHEHE-UHFFFAOYSA-N- Molecular formula
- C16H11NO2S
- Average molar mass
- 281.3 g/mol
- Monoisotopic mass
- 281.05104959
Overview
See also: 9H-Fluoren-9-ylmethoxycarbonylisothiocyanat (annotation moved to).
Names & identifiers
- Preferred name
- Fmoc isothiocyanate
- IUPAC
- 9H-fluoren-9-ylmethyl N-(sulfanylidenemethylidene)carbamate
- English name
- Fmoc isothiocyanate
- Molecular formula
- C16H11NO2S
- Molecular weight
- 281.33
Names & synonyms
Fmoc isothiocyanate199915-38-3Fmoc-isothiocyanate9H-fluoren-9-ylmethyl N-(sulfanylidenemethylidene)carbamateMFCD018611699-Fluorenylmethoxycarbonyl isothiocyanateSCHEMBL248995DTXSID10400012(9H-FLUOREN-9-YL)METHYL N-CARBOTHIOYLCARBAMATE9-fluorenylmethoxycarbonylisothiocyanateAKOS022177710Carbon(isothiocyanatidic) acid, 9H-fluoren-9-ylmethyl ester
Show more names
Fmoc-isothiocyanate≥ 95% (NMR)Fmoc isothiocyanate >=98.0% (CHN)9H-Fluoren-9-ylmethoxycarbonyl isothiocyanateCarbon(isothiocyanatidic) acid 9H-fluoren-9-ylmethyl ester9-Fluorenylmethoxycarbonyl isothiocyanate, 9-Fluorenylmethyl isothiocyanatoformate
9H-fluorene-9-ylmethyloxycarbonylisothiocyanateO-(9H-fluoren-9-yl)methyl carbonisothiocyanatidateO-((9H-fluoren-9-yl)methyl) carbonisothiocyanatidateN-fmoc-isothiocyanate9-Fluorenylmethoxycarbonyl isothFF38870Fmoc isothiocyanate, >=98.0% (CHN)BS-21941
Properties
Computed structural properties
- XLogP
- 5.1
- Topological polar surface area
- 70.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 397
Physicochemical properties
- Melting point
- 42 · 42-46 °C
- Boiling point
- 433.1 · 433.1±14.0 °C(Predicted)
- Density
- 1.26 · 1.26
- storage temp.
- -20 °C · -20°C
- solubility
- ethanol: soluble
- form
- Liquid
- color
- Clear yellow to brown
- BRN
- 7930648 · 7930648
- Major Application
- peptide synthesis
- InChI
- 1S/C16H11NO2S/c18-16(17-10-20)19-9-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15H,9H2
- InChIKey
- DHMYULZVFHHEHE-UHFFFAOYSA-N
- SMILES
- O=C(OCC1c2ccccc2-c3ccccc13)N=C=S
- UNSPSC Code
- 12352005 · 12352005
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
- Danger
- Hazard statements
Safety & regulation
Safety data
- F
- 10
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 2930909899
- risk_code
- 37/38-41
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- Xi
- safety_code
- 36/39
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H318-H335
- Hazard Classifications
- Eye Dam. 1Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
UsesFmoc isothiocyanate can be used:As a starting material in the preparation of biologically relevant pharmacophores named N-aryl-N′-carboalkoxy guanidines.In one of the intermediate steps for the synthesis of N-aryl-N-thiazolyl derivatives.To synthesize cyclic isothiourea derivatives as potent neuropeptide Y (NPY) Y1receptor antagonists.To prepare 2-aminothiazoles, aminobenz-imidazole conjugated thiazoles, and thiazole derived cyclopeptides.
Upstream & downstream products
Downstream products
Suppliers42 total
南京修合医药科技有限公司19848384152 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
上海仲因实业有限公司2537653158 16621191650 · [email protected]
石家庄衍晟生物科技有限公司18332018567; 18332018567 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
北京华威锐科化工有限公司0757-86329057 18934348241 · [email protected]
Related reactions
49 records
Compound notes
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