Basic information
- CAS
49546-81-8- Standard SMILES
O=c1[nH]nc(C[N+](=O)[O-])c2ccccc12- InChIKey
ZJFJGWQSWWFLRI-UHFFFAOYSA-N- Molecular formula
- C9H7N3O3
- Average molar mass
- 205.17 g/mol
- Monoisotopic mass
- 205.04874109
Names & identifiers
- Preferred name
- 4-(Nitromethyl)Phthalazin-1(2H)-One
- IUPAC
- 4-(nitromethyl)-2H-phthalazin-1-one
- English name
- TIMTEC-BB SBB000442
- Molecular formula
- C9H7N3O3
- Molecular weight
- 205.17
Names & synonyms
4-(nitromethyl)phthalazin-1(2H)-one49546-81-8RefChem:516523108-771-64-(Nitromethyl)phthalazin-1-ol1(2H)-Phthalazinone, 4-(nitromethyl)-4-(nitromethyl)-2H-phthalazin-1-one4-(nitromethyl)-2-hydrophthalazin-1-one4-Nitromethyl-2H-phthalazin-1-one4-(nitromethyl)-1,2-dihydrophthalazin-1-oneCambridge id 5215318Oprea1_755711
Show more names
TIMTEC-BB SBB000442
Oprea1_792281CBDivE_007419ALBB-024038SBB000442STK7243334-{nitromethyl}-1(2H)-phthalazinoneAKOS000620599ST020995
Database identifiers
- CAS
49546-81-8- PubChem CID
- 679487
- EC Number
- 108-771-6
- Nikkaji
- J2.026.704F
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 87.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 321
Physicochemical properties
- Density
- 1.54 · 1.54±0.1 g/cm3(Predicted)
- pka
- 6.73 · 6.73±0.20(Predicted)
- form
- solid
- UNSPSC Code
- 12352200 · 12352200
- Hazard Codes
- T
- Risk Statements
- 25 · 25
- Safety Statements
- 45 · 45
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
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Safety data
- risk_code
- 25
- hazard_code
- T
- safety_code
- 45
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers2 total
山东大有药物研发有限公司[email protected] 15165037910 · [email protected]
南京世洲生物科技有限公司025-85563444 15850508050 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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