Basic information
- CAS
6326-42-7- Standard SMILES
COC(=O)c1ccc([N+](=O)[O-])cc1I- InChIKey
KRAIRAIRCFXHRZ-UHFFFAOYSA-N- Molecular formula
- C8H6INO4
- Average molar mass
- 307.04 g/mol
- Monoisotopic mass
- 306.93415567
Names & identifiers
- Preferred name
- Methyl 2-iodo-4-nitrobenzoate
- IUPAC
- methyl 2-iodo-4-nitrobenzoate
- English name
- 2-Iodo-4-nitro-benzoic acid Methyl ester
- Molecular formula
- C8H6INO4
- Molecular weight
- 307.04
Names & synonyms
methyl 2-iodo-4-nitrobenzoate6326-42-72-Iodo-4-nitro-benzoic acid methyl esterMFCD00277928C8H6INO4METHYL 2-IODO-4-NITRO-BENZOATEBenzoic acid, 2-iodo-4-nitro-, methyl esterNSC30634methyl2-iodo-4-nitrobenzoateSCHEMBL1026910DTXSID50283240KRAIRAIRCFXHRZ-UHFFFAOYSA-N
Show more names
Benzoic acid, 2-?iodo-?4-?nitro-?, methyl ester
NSC-30634AKOS025287038AS-47775SY271642DB-182292CS-0131379F16107methyl 2-iodo-4-nitro-benzoate - [M87130]
Database identifiers
- CAS
6326-42-7- PubChem CID
- 232745
- DTXSID
DTXSID50283240
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 72.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 240
Physicochemical properties
- Boiling point
- 359.5 · 359.5±27.0 °C(Predicted)
- Density
- 1.904 · 1.904±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C(protect from light)
- Appearance
- Light yellow to yellow Solid
- InChI
- InChI=1S/C8H6INO4/c1-14-8(11)6-3-2-5(10(12)13)4-7(6)9/h2-4H,1H3
- InChIKey
- KRAIRAIRCFXHRZ-UHFFFAOYSA-N
- SMILES
- C(OC)(=O)C1=CC=C([N+]([O-])=O)C=C1I
- HS Code
- 2916399090 · 2916399090
Safety & regulation
Safety data
- hs_code
- 2916399090
Chemistry & industry
Suppliers39 total
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
安徽勇晟医药科技有限公司181-3307-5798 18017383231 · [email protected]
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
苏州施亚生物科技有限公司17715136450 · [email protected]
重庆旭晗科技有限公司13668063927; 13668063927 · [email protected]
苏州施亚生物科技有限公司86(512)5235 8471 17715136450 · [email protected]
上海健超生物科技有限公司15021035486 18081542813 · [email protected]
上海健超生物科技有限公司150-2103-5486 18017383231 · [email protected]
南京圣赛化工有限公司025-85205967 13951876367 · [email protected]
上海石鑫医药科技有限公司021-18621020637 18621020637 · [email protected]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
Related reactions
3 records
Compound notes
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