Basic information
- CAS
1954-97-8- Standard SMILES
CNC(=O)c1cc(C(=O)O)cc([N+](=O)[O-])c1- InChIKey
GVKLFFIPALKQFM-UHFFFAOYSA-N- Molecular formula
- C9H8N2O5
- Average molar mass
- 224.17 g/mol
- Monoisotopic mass
- 224.04332136
Names & identifiers
- Preferred name
- 3-((Methylamino)carbonyl)-5-nitrobenzoic acid
- IUPAC
- 3-(methylcarbamoyl)-5-nitrobenzoic acid
- English name
- 5-Nitro-isophthalic acid monomethyl amide
- Molecular formula
- C9H8N2O5
- Molecular weight
- 224.17
Names & synonyms
1954-97-83-[(Methylamino)carbonyl]-5-nitrobenzoic acid3-((Methylamino)carbonyl)-5-nitrobenzoic acidEINECS 217-788-9RefChem:92022217-788-93-(methylcarbamoyl)-5-nitrobenzoic acidN-Methyl-5-nitro-isophthalamic Acid5-NITRO-ISOPHTHALIC ACID MONOMETHYL AMIDEVM83HK2U5USCHEMBL15329823DTXSID30941311
Show more names
3-Carboxy-5-nitro-N-methylbenzamide3-(methylcarbamoyl)-5-nitro-benzoic acid5-Nitro-isophthalic acid minimethyl amide3-[2-(diethylamino)ethyl]-1H-quinazoline-2,4-dione hydrochloride
GVKLFFIPALKQFM-UHFFFAOYSA-NDB-044910NS00046607Benzoic acid, 3-[(methylamino)carbonyl]-5-nitro-3-[Hydroxy(methylimino)methyl]-5-nitrobenzoic acidA1-87855
Database identifiers
- CAS
1954-97-8- PubChem CID
- 74773
- DTXSID
DTXSID30941311- UNII
- VM83HK2U5U
- EC Number
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 112 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 312
Physicochemical properties
- Melting point
- 251 · 251.0-252.5 °C
- Boiling point
- 433.4 · 433.4±40.0 °C(Predicted)
- Density
- 1.454 · 1.454±0.06 g/cm3(Predicted)
- pka
- 3.13 · 3.13±0.10(Predicted)
- FDA UNII
- 83 HK2U5U · VM83HK2U5U
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 335 · H335-H319-H315
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
- REACH Registrations
- Active
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
This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.
Warning
H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, 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 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationREACH registered substance: 3-[(methylamino)carbonyl]-5-nitrobenzoic acid (EC: 217-788-9)
Hazard Classes and CategoriesSkin Irrit. 2 (66.7%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H335-H319-H315
- REACH Registrations
- Active
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Applications
UsesN-Methyl-5-nitro-isophthalamic Acid, a derivative of isophthalamic acid, may have potential utility as a contrast agent for x-ray.
Upstream & downstream products
Upstream raw materials
Suppliers14 total
上海泰矶林实业有限公司02150630626 17717886015 · [email protected]
南兴化工（江苏）有限公司0512-66387035 18662433356 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
陕西缔都医药化工有限公司029-029-81120477 17792793610 · [email protected]
上海巍涛化工有限公司02150630626 17717886015 · [email protected]
上海万千化工有限公司18796480002 18796480002 · [email protected]
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]
上海亿万化工有限公司00-18662433356 18662433356 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
榆林润天畅化工有限责任公司15890142075 15890142075 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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