Basic information
- Standard SMILES
O=C(O)c1cccc([N+](=O)[O-])c1I- InChIKey
XWOGTRRVKVPJSP-UHFFFAOYSA-N- Molecular formula
- C7H4INO4
- Average molar mass
- 293.02 g/mol
- Monoisotopic mass
- 292.91850561
Names & identifiers
- Preferred name
- 2-Iodo-3-nitrobenzoic acid
- IUPAC
- 2-iodo-3-nitrobenzoic acid
- English name
- 2-iodo-3-nitro-benzoic acid
- Molecular formula
- C7H4INO4
- Molecular weight
- 293.02
Names & synonyms
2-iodo-3-nitrobenzoic acid5398-69-62-Iodo-3-nitro-benzoic acidBenzoic acid, 2-iodo-3-nitro-MFCD00277941NSC4539DTXSID50277861CS-B1198NSC-45392-Iodo-3-nitrobenzoic acid, 95%STL168506DS-16685
Show more names
2-Iodo-3-nitrobenzoic acid 95%4-[4-[bis(2-chloroethyl)amino]phenyl]-N-(4-bromophenyl)butanamide
SY0193922-Iodo-3-nitrobenzoicAcid2-Iodo-3-nitrobenzoicAM20080658SCHEMBL310876AKOS004114685AKOS015955198ST45087208
Database identifiers
- CAS
5398-69-6- PubChem CID
- 220966
- DTXSID
DTXSID50277861- EC Number
- 675-506-3
- Nikkaji
- J2.313.998G
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 83.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 227
Physicochemical properties
- Melting point
- 207 · 207-212°C
- Boiling point
- 385.6 · 385.6±37.0 °C(Predicted)
- Density
- 2.156 · 2.156±0.06 g/cm3(Predicted)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2–8 °C
- pka
- 1.86 · 1.86±0.20(Predicted)
- form
- solid
- color
- Light yellow
- InChI
- InChI=1S/C7H4INO4/c8-6-4(7(10)11)2-1-3-5(6)9(12)13/h1-3H,(H,10,11)
- InChIKey
- XWOGTRRVKVPJSP-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC=CC([N+]([O-])=O)=C1I
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22
- WGK Germany
- 3 · 3
- HS Code
- 2916399090 · 2916399090
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 Oral · Acute Tox. 4 Oral
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (97.4%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (97.4%)
Safety data
- wgk
- 3
- hs_code
- 2916399090
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers50 total
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
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毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
Nanjing Fred Technology Co., Ltd+86-25-84696168 +86-15380713688 · [email protected]
上海赫文斯化工有限公司15721252604 17321035817 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
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HBCChem, Inc.+1-510-219-6317 · [email protected]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
Labnetwork lnc.+86-27-50766799 +86-18062016861 · [email protected]
常州鑫研合医药科技有限公司0519-85252752 15366845260 · [email protected]
常州天瑞医药科技有限公司0519-85386832 13382812559 · [email protected]
河南东元化工科技有限公司16696119288 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
Accela ChemBio Inc.+1(858) 699-3322 · [email protected]
Henan Alfa Chemical Co., Ltd+8618339805032 · [email protected]
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HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +86-15355479329 · [email protected]
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陕西缔都医药化工有限公司029-81154043 17391733319 · [email protected]
Capot Chemical Co.,Ltd.+86-（0）57185586718 +86-13336195806 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 15955137747 · [email protected]
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Accela ChemBio Inc.+1-858-6993322 +86-18019713315 · [email protected]
Aladdin Scientific[email protected]
Aromsyn Co., Ltd.+86-0571-85585865 +86-13336024896 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
上海丰銮生物科技有限公司13357659136 · [email protected]
Alchem Pharmtech,Inc.8485655694 · [email protected]
上海捷世凯生物科技有限公司021-57520305 13795461237 · [email protected]
上海宏驹医药科技有限公司18001895509 · [email protected]
上海相辉医药科技有限公司13611835272 13611835272 · [email protected]
Related reactions
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