Basic information
- CAS
103797-19-9- Standard SMILES
CC(C)(C)c1ccc(C(=O)O)c([N+](=O)[O-])c1- InChIKey
WVADEHDXGNQZNV-UHFFFAOYSA-N- Molecular formula
- C11H13NO4
- Average molar mass
- 223.22 g/mol
- Monoisotopic mass
- 223.0844579
Names & identifiers
- Preferred name
- 4-Tert-butyl-2-nitrobenzoic acid
- IUPAC
- 4-tert-butyl-2-nitrobenzoic acid
- English name
- 4-tert-Butyl-2-nitro-benzoic acid
- Molecular formula
- C11H13NO4
- Molecular weight
- 223.23
Names & synonyms
103797-19-94-tert-butyl-2-nitrobenzoic acidDTXSID80292749RefChem:296397DTXCID602438904-TERT-BUTYL-2-NITRO-BENZOIC ACID4-(tert-butyl)-2-nitrobenzoic acidBenzoic acid, 4-(1,1-dimethylethyl)-2-nitro-NSC85294NCIOpen2_004856Oprea1_114085SCHEMBL700691
Show more names
2-nitro-4-tert-butylbenzoic acidWVADEHDXGNQZNV-UHFFFAOYSA-N4-(t-butyl)-2-nitrobenzoic acidDEA79719MFCD01463292NSC-85294SBB096482AKOS015909357
Database identifiers
- CAS
103797-19-9- PubChem CID
- 257326
- DTXSID
DTXSID80292749
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 83.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 289
Physicochemical properties
- Melting point
- 138 · 138-143 °C(Solv: benzene (71-43-2); hexane (110-54-3))
- Boiling point
- 338.8 · 338.8±35.0 °C(Predicted)
- Density
- 1.236 · 1.236±0.06 g/cm3(Predicted)
- storage temp.
- Store at Room Tem.
- pka
- 2.39 · 2.39±0.25(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 303 · H303-H320
- Precautionary statements
- 312 · P312-P264-P305+P351+P338-P337+P313
Safety & regulation
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H303-H320
- Precautionary statements
- P312-P264-P305+P351+P338-P337+P313
Chemistry & industry
Suppliers9 total
Changzhou Anxuan Chemical Co., Ltd+86-0519-89882563 +86-18961279162 · [email protected]
上海皓竹医药科技有限公司18912729622 · [email protected]
常州安轩化工有限公司13912302692 · [email protected]
常州宣叶科技有限公司15195022192 · [email protected]
青岛凯亚隆医药科技有限公司053288191853 13061484198
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
Shanxi Xuanran Import and Export Trade Co., Ltd.+8617735180244 · [email protected]
陕西缔都医药有限责任公司81148925 17391631969 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Related reactions
10 records
Compound notes
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