Basic information
- CAS
73713-69-6- Standard SMILES
Cc1cc([N+](=O)[O-])c(C)cc1C#N- InChIKey
AIJHILQDGSFDQP-UHFFFAOYSA-N- Molecular formula
- C9H8N2O2
- Average molar mass
- 176.17 g/mol
- Monoisotopic mass
- 176.0585775
Names & identifiers
- Preferred name
- Benzonitrile, 2,5-dimethyl-4-nitro-
- IUPAC
- 2,5-dimethyl-4-nitrobenzonitrile
- English name
- 2,5-Dimethyl-4-nitrobenzonitrile
- Molecular formula
- C9H8N2O2
- Molecular weight
- 176.17
Names & synonyms
2,5-Dimethyl-4-nitrobenzonitrileBENZONITRILE, 2,5-DIMETHYL-4-NITRO-NSC 67712BRN 326179398SW7QB5K2NSC-67712NSC-76088DTXSID502240173-09-00-02441 (Beilstein Handbook Reference)RefChem:118515DTXCID50146508822-931-9
Show more names
2,4-dimethyl-5-nitrobenzonitrile
73713-69-6MFCD00024285WLN: WNR B1 E1 DCNBenzonitrile,5-dimethyl-4-nitro-NSC76088NCIOpen2_000304UNII-98SW7QB5K2SCHEMBL7024321
Database identifiers
- CAS
73713-69-6- PubChem CID
- 52273
- DTXSID
DTXSID50224017- UNII
- 98SW7QB5K2
- EC Number
- 822-931-9
- Nikkaji
- J87.867G
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 69.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 250
Physicochemical properties
- Melting point
- 117 · 117-118 °C
- Boiling point
- 342.434 · 342.434±30.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.221 · 1.221±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- storage temp.
- Sealed in dry,Room Temperature
- FDA UNII
- 98 SW7QB5K2 · 98SW7QB5K2
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H312-H332
- Precautionary statements
- 280 · P280
- HS Code
- 2926907090 · 2926907090
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, 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. 4 (100%)；Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；Acute Tox. 4 (100%)；STOT SE 3 (100%)
Safety data
- hs_code
- 2926907090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H312-H332
- Precautionary statements
- P280
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers10 total
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
武汉泰凯塞科技有限公司027-86697669 13986148687 · [email protected]
武汉凯美克化学科技有限公司027-87342388 18086026008 · [email protected]
嘉兴诺华化工有限公司18957373295
上海安米克化学品有限公司微信 18019252918 18019252918 · [email protected]
HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +86-15355479329 · [email protected]
上海太氟医药科技有限公司13524951390 18930958102 · [email protected]
江苏艾康生物医药研发有限公司025-58851090 13913916777 · [email protected]
上海肯恩化学科技有限公司13701870891; 02152215958 · [email protected]
河北药成医药科技有限责任公司19903117510 19903117580 · [email protected]
Related reactions
4 records
Compound notes
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