Basic information
- CAS
6313-17-3- Standard SMILES
O=C(O)c1cc(I)cc([N+](=O)[O-])c1- InChIKey
GFGURBBHVJTXDU-UHFFFAOYSA-N- Molecular formula
- C7H4INO4
- Average molar mass
- 293.02 g/mol
- Monoisotopic mass
- 292.91850561
Names & identifiers
- Preferred name
- 3-Iodo-5-nitrobenzoic acid
- IUPAC
- 3-iodo-5-nitrobenzoic acid
- English name
- 3-Iodo-5-nitrobenzoic acid
- Molecular formula
- C7H4INO4
- Molecular weight
- 293.02
Names & synonyms
3-Iodo-5-nitrobenzoic acidBenzoic acid, 3-iodo-5-nitro-NSC 40643DTXSID8064222RefChem:94448DTXCID2043666804-086-86313-17-3MFCD00068827NSC-406433-iodo-5-nitro-benzoic acid3-IODO-5-NITROBENZOICACID
Show more names
Benzoic acid,3-iodo-5-nitro-3-Carboxy-5-iodonitrobenzene3-Iodo-5-nitrobenzoic acid 97%3-Iodo-5-nitrobenzoic acid 95+%
NSC40643A3F3XQX3HZ5-iodo-3-nitrobenzoic acidSCHEMBL311115SCHEMBL298424313-Iodo-5-nitrobenzoic acid, 97%GAA31317AKOS002685579
Database identifiers
- CAS
6313-17-3- PubChem CID
- 80580
- DTXSID
DTXSID8064222- UNII
- A3F3XQX3HZ
- EC Number
- 804-086-8
- Nikkaji
- J421.808F
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
- 166 · 166-170°C
- Boiling point
- 410 · 410.0±35.0 °C(Predicted)
- Density
- 2.156 · 2.156±0.06 g/cm3(Predicted)
- pka
- 3.13 · 3.13±0.10(Predicted)
- form
- crystalline powder
- color
- Gold
- InChI
- 1S/C7H4INO4/c8-5-1-4(7(10)11)2-6(3-5)9(12)13/h1-3H,(H,10,11)
- InChIKey
- GFGURBBHVJTXDU-UHFFFAOYSA-N
- SMILES
- OC(=O)c1cc(I)cc(c1)[N+]([O-])=O
- FDA UNII
- 3 F3XQX3HZ · A3F3XQX3HZ
- EPA Substance Registry System
- 3 · Benzoic acid, 3-iodo-5-nitro- (6313-17-3)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07,GHS09
- Signal word
- Warning
- Hazard statements
- 319 · H319-H410
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
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P273, P280, P305+P351+P338, P337+P317, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesEye Irrit. 2 (100%)
Safety data
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3077 9 / PGIII
- hs_code
- 2916310090
- risk_code
- 22-50
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS09
- hazard_code
- Xn
- safety_code
- 61
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H319-H410
- Hazard Classifications
- Aquatic Acute 1Aquatic Chronic 1Eye Irrit. 2
- Precautionary statements
- P273-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 3-iodo-5-nitro-: INACTIVE
Upstream & downstream products
Downstream products
Suppliers28 total
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
上海相辉医药科技有限公司13761987713; 13761987713 · [email protected]
南京斯贝源医药科技有限公司+86-25-68710855, +86-25-68710897 · [email protected]
济南千叶医药技术有限公司0531-81313138 13066006660 · [email protected]
江苏艾康生物医药研发有限公司025-66113011 13913916777 · [email protected]
成都思天德生物科技有限公司028-83243028 19136088901 · [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]
山东宜仁药业有限公司531-87922518 15628888630 · [email protected]
Alfa Chemistry
Related reactions
66 records
Compound notes
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