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Basic information
- CAS
99-31-0- Standard SMILES
Nc1cc(C(=O)O)cc(C(=O)O)c1- InChIKey
KBZFDRWPMZESDI-UHFFFAOYSA-N- Molecular formula
- C8H7NO4
- Average molar mass
- 181.15 g/mol
- Monoisotopic mass
- 181.0375077
Names & identifiers
- Preferred name
- 5-Aminoisophthalic acid
- IUPAC
- 5-aminobenzene-1,3-dicarboxylic acid
- English name
- 5-Aminoisophthalic acid
- Molecular formula
- C8H7NO4
- Molecular weight
- 181.15
Names & synonyms
5-Aminoisophthalic acid99-31-01,3-Benzenedicarboxylic acid, 5-amino-3,5-DicarboxyanilineIsophthalic acid, 5-amino-5R25Y7Y34DNSC-60141DTXSID7059193RefChem:532433DTXCID5049102202-748-55-Aminobenzene-1,3-dicarboxylic acid
Show more names
5-AMINOISOPHTHALIC5-AIPA5-AMINOISOPHTHALATE5-AMINOISOPHTHALIC ACID HYDRATE5-amino-3-benzenedicarboxylicacid5-AminoisophthaL3,5-Dicarboxyaniline.5-amino-m-phthalic AcidAMINOISOPHTHALIC(5-) ACID5-Aminoisophthalicacid,95%
MFCD000025225-AMINO-1,3-BENZENEDICARBOXYLIC ACID5-Amino-1,3-isophthalic acid5-AminoisophthalicacidNSC60141EINECS 202-748-5NSC 601415-aminoisophtalic acid
Database identifiers
- CAS
99-31-0- PubChem CID
- 66833
- DTXSID
DTXSID7059193- UNII
- 5R25Y7Y34D
- EC Number
- 202-748-5
- Nikkaji
- J27.656A
Properties
Computed structural propertiesFilling in
- XLogP
- 0.3
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 206
Experimental & physicochemical properties
Physical DescriptionLight brown powder; [Alfa Aesar MSDS]
Physicochemical properties
- Melting point
- 300 °C · >300 °C (lit.)
- Boiling point
- 314.24 °C · 314.24°C (rough estimate)
- Density
- 1.4283 · 1.4283 (rough estimate)
- refractive index
- 1.5468 · 1.5468 (estimate)
- storage temp.
- 30 °C · Store below +30°C.
- pka
- 3.69 · 3.69±0.10(Predicted)
- form
- Granular Powder
- color
- White to cream
- Water Solubility
- INSOLUBLE
- BRN
- 2805628 · 2805628
- Major Application
- peptide synthesis
- InChI
- InChI=1S/C8H7NO4/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3H,9H2,(H,10,11)(H,12,13)
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 (32.8%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (82%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (96.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (80.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
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 61 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Regulatory Information
Status: Active Update: 23-01-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/19039
5-Aminoisophthalic acid: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryA skin and strong eye irritant; Toxic by ingestion; [Alfa Aesar MSDS] See Isophthalic acid. See Aniline.
Hazard Classes and CategoriesAcute Tox. 4 (32.8%)；Skin Irrit. 2 (82%)；Eye Irrit. 2A (96.7%)；STOT SE 3 (80.3%)
Regulatory information
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1,3-Benzenedicarboxylic acid, 5-amino-: ACTIVE
Applications
DescriptionIt is usually used as the intermediate or raw material in the organic synthesis. For example, this chemical can be selected as the raw material to prepare three lanthanide metal organic frameworks (MOFs) with typical structural features of one-dimensional ladder-like chain, two-dimensional layer, and three-dimensional framework.1 Moreover, this substance is chosen as the reactant to fabricate new metal complexes with 5-(1H-imidazol-4-ylmethyl)aminoisophthalic acid, which have good electrocatalytic activities toward the reduction of H2O2 in phosphate buffer (pH=5.5) solution.2 In addition, as the active reactant, this chemical has been demonstrated to assist in the synthesis of a chiral, radically homopolymerizable methacrylamide dendrimer with eight ester groups.3
Uses5-Aminoisophthalic acid is a useful biochemical for proteomics research.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
14 records
Compound notes
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