Basic information
- CAS
1416438-63-5- Standard SMILES
CSc1c[nH]c2ccc([N+](=O)[O-])cc12- InChIKey
VUNNQJOOWSYFPU-UHFFFAOYSA-N- Molecular formula
- C9H8N2O2S
- Average molar mass
- 208.24 g/mol
- Monoisotopic mass
- 208.03064868
Names & identifiers
- Preferred name
- 3-(Methylthio)-5-nitro-1H-indole
- IUPAC
- 3-methylsulfanyl-5-nitro-1H-indole
- English name
- 3-(Methylthio)-5-nitro-1H-indole
- Molecular formula
- C9H8N2O2S
- Molecular weight
- 208.24
Names & synonyms
3-(METHYLTHIO)-5-NITRO-1H-INDOLE1416438-63-51H-Indole, 3-(methylthio)-5-nitro-3-methylsulfanyl-5-nitro-1H-indoleMFCD226905323-(METHYLSULFANYL)-5-NITRO-1H-INDOLESCHEMBL11611676AKOS027331569AS-41217SY242841CS-0315161F305675
Database identifiers
- CAS
1416438-63-5- PubChem CID
- 20318627
- Nikkaji
- J3.171.732I
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 86.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 231
Physicochemical properties
- Boiling point
- 429.3 · 429.3±25.0 °C(Predicted)
- Density
- 1.42 · 1.42±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C, stored under nitrogen
- pka
- 14.61 · 14.61±0.30(Predicted)
- Appearance
- Yellow to orange Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers10 total
成都市久鼎化学技术有限公司18584079237 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
上海拓目化工有限公司13391076197 · [email protected]
北京建强伟业科技有限公司（FUSION弗珍试剂品牌）0531-88924771 15614660963 · [email protected]
上海凯为化学科技有限公司021-58461859 15821823057 · [email protected]
济南光尘医药科技有限公司18563726319 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
武汉万鉴生物科技有限公司13277087647 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 18651614124 · [email protected]
Nanjing Moldeep Biochemical Co., Ltd.+86-25-58282389 +86-17351037455 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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