Basic information
- CAS
75321-19-6- Standard SMILES
O=[N+]([O-])c1ccc2ccc3c([N+](=O)[O-])cc([N+](=O)[O-])c4ccc1c2c34- InChIKey
BXOXVTWMJCUYLW-UHFFFAOYSA-N- Molecular formula
- C16H7N3O6
- Average molar mass
- 337.24 g/mol
- Monoisotopic mass
- 337.03348495
Names & identifiers
- Preferred name
- 1,3,6-Trinitropyrene
- IUPAC
- 1,3,6-trinitropyrene
- English name
- 1,3,6-trinitropyrene
- Molecular formula
- C16H7N3O6
- Molecular weight
- 337.24
Names & synonyms
1,3,6-TRINITROPYRENE75321-19-649M5YJ3MLVRefChem:72401684-682-0Pyrene, 1,3,6-trinitro-BRN 5136064DTXSID2075267C16H7N3O6UNII-49M5YJ3MLVCHEMBL164459SCHEMBL16593674
Show more names
SCHEMBL29403406TRINITROPYRENE, 1,3,6-AKOS000560177ST50277956
Database identifiers
- CAS
75321-19-6- PubChem CID
- 53229
- DTXSID
DTXSID2075267- ChEMBL
CHEMBL164459- UNII
- 49M5YJ3MLV
- EC Number
- 684-682-0
- Nikkaji
- J66.510J
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 137 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 0
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 596
Experimental & physicochemical properties
PolymersOther Classes -> Polycyclic Aromatic Hydrocarbons
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Physicochemical properties
- Boiling point
- 473.58 °C · 473.58°C (rough estimate)
- Density
- 1.3787 · 1.3787 (rough estimate)
- refractive index
- 1.65 · 1.6500 (estimate)
- InChI
- InChI=1S/C16H7N3O6/c20-17(21)12-6-2-8-1-3-10-13(18(22)23)7-14(19(24)25)11-5-4-9(12)15(8)16(10)11/h1-7H
- InChIKey
- BXOXVTWMJCUYLW-UHFFFAOYSA-N
- SMILES
- C1([N+]([O-])=O)=C2C3=C4C(C=C2)=CC=C([N+]([O-])=O)C4=CC=C3C([N+]([O-])=O)=C1
- FDA UNII
- 49 M5YJ3MLV · 49M5YJ3MLV
- EPA Substance Registry System
- 1 · Pyrene, 1,3,6-trinitro- (75321-19-6)
- Symbol(GHS)
- 7 · GHS07,GHS08
- Signal word
- Warning
- Hazard statements
- 351 · H351-H315-H319-H335
- Precautionary statements
- 201 · P201-P202-P281-P308+P313-P405-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P203, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazards SummarySee 1-Nitropyrene
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS08
- Hazard statements
- H351-H315-H319-H335
- Precautionary statements
- P201-P202-P281-P308+P313-P405-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers13 total
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
郑州汇聚化工有限公司0371-53399770 18037166334 · [email protected]
深圳睿迅光电材料科技有限公司0755-26718755; 15889762949 · [email protected]
江苏艾康生物医药研发有限公司025-025-66113011 15955137747 · [email protected]
山东沃德森生物科技有限公司0531-88723173 18596073690 · [email protected]
吉林中科研伸科技有限公司18143011203 · [email protected]
武汉壹加壹生物科技有限公司027-027-16602739303 16602739303 · [email protected]
上海昕凯医药科技有限公司21-619849051-1 18521059765 · [email protected]
郑州艾克姆化工有限公司0371-0371-55629727 13323845623 · [email protected]
Shaanxi Dideu New Materials Co. Ltd18192503167 · [email protected]
河南拉瓦锡化工产品有限公司0371-63682289 18625781376 · [email protected]
河南卓凡化工有限公司15638881523 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…