Basic information
- CAS
6958-37-8- Standard SMILES
O=C(O)c1c[nH]c2ccc([N+](=O)[O-])cc12- InChIKey
OOOJXNVTVWRZMA-UHFFFAOYSA-N- Molecular formula
- C9H6N2O4
- Average molar mass
- 206.15 g/mol
- Monoisotopic mass
- 206.03275668
Names & identifiers
- Preferred name
- 5-nitro-1H-indole-3-carboxylic acid
- IUPAC
- 5-nitro-1H-indole-3-carboxylic acid
- English name
- 5-Nitroindole-3-carboxylic acid
- Molecular formula
- C9H6N2O4
- Molecular weight
- 206.15
Names & synonyms
5-nitro-1H-indole-3-carboxylic acidDTXSID30289821RefChem:537379DTXCID80240967866-235-36958-37-85-Nitroindole-3-carboxylic acidMFCD062034921H-Indole-3-carboxylic acid, 5-nitro-NSC64699SCHEMBL28417735-nitro-1H-indole-3-carboxylicacid
Show more names
RARECHEM AL BE 1168
NSC-64699AC-9374SY058600Z385370022AM20041026A836550OOOJXNVTVWRZMA-UHFFFAOYSA-NSBB066687
Database identifiers
- CAS
6958-37-8- PubChem CID
- 248136
- DTXSID
DTXSID30289821- EC Number
- 866-235-3
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 98.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 288
Physicochemical properties
- Melting point
- 276 · 276-278 °C (decomp)
- Boiling point
- 520.8 · 520.8±30.0 °C(Predicted)
- Density
- 1.632 · 1.632±0.06 g/cm3(Predicted)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- pka
- 3.38 · 3.38±0.30(Predicted)
- Appearance
- Light brown to brown Solid
- InChI
- InChI=1S/C9H6N2O4/c12-9(13)7-4-10-8-2-1-5(11(14)15)3-6(7)8/h1-4,10H,(H,12,13)
- InChIKey
- OOOJXNVTVWRZMA-UHFFFAOYSA-N
- SMILES
- N1C2=C(C=C([N+]([O-])=O)C=C2)C(C(O)=O)=C1
- CAS DataBase Reference
- 6958 · 6958-37-8(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-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.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers57 total
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
宁波季诺化学品有限公司0574-87314919 057487319282 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
大连科迈医药科技有限公司19526567696 · [email protected]
Aladdin Scientific[email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
韶远科技（上海）有限公司4000665055 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
上海波以尔化工有限公司[email protected]
Related reactions
1 records
Compound notes
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