3,4-Diaminobenzoic acid
Basic information
- CAS
619-05-6- Standard SMILES
Nc1ccc(C(=O)O)cc1N- InChIKey
HEMGYNNCNNODNX-UHFFFAOYSA-N- Molecular formula
- C7H8N2O2
- Average molar mass
- 152.15 g/mol
- Monoisotopic mass
- 152.0585775
Overview
RN given refers to parent cpd
Names & identifiers
- Preferred name
- 3,4-Diaminobenzoic acid
- IUPAC
- 3,4-diaminobenzoic acid
- English name
- 3,4-Diaminobenzoic acid
- Molecular formula
- C7H8N2O2
- Molecular weight
- 152.15
Names & synonyms
3,4-Diaminobenzoic acid619-05-6Benzoic acid, 3,4-diamino-2H2G880K12DTXSID00210920RefChem:485830DTXCID30133411210-577-2MFCD000077264-Carboxy-o-phenylenediamine4-CarboxyphenyldiamineEINECS 210-577-2
Show more names
3,4-diaminobenzoate3,4-diaminebenzoic acidRARECHEM AL BO 0903TIMTEC-BB SBB0001113,4-Diaminobenzoesure4-DiaMinobenzoic acidBenzoicacid, 3,4-diaMino-3,4-DIAMINOBENZOIC ACID 98%
3,4 diaminobenzoic acid3,4-Diamino-benzoic acidOprea1_646993SCHEMBL771864-carboxy-1,2-diaminobenzeneCS-D1364BBL010301AC-2482
Database identifiers
- CAS
619-05-6- PubChem CID
- 69263
- DTXSID
DTXSID00210920- ChEMBL
CHEMBL3305820- UNII
- 2H2G880K12
- EC Number
- 210-577-2
- Nikkaji
- J62.003C
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 89.3 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 161
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Benzoic Acid Derivatives
CosmeticsHair dyeing
LogP0.13
Vapor Pressure0.00000956 [mmHg]
Physical DescriptionGrey or brown powder; [Alfa Aesar MSDS]
Physicochemical properties
- Melting point
- 208 · 208-210 °C (dec.) (lit.)
- Boiling point
- 274.61 °C · 274.61°C (rough estimate)
- Density
- 1.2804 · 1.2804 (rough estimate)
- refractive index
- 1.52 · 1.5200 (estimate)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- form
- Powder
- pka
- 5.02 · 5.02±0.10(Predicted)
- color
- Brown
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 97.7% (2008 of 2056) of all reports.
Not Classified
Aggregated GHS information provided per 2056 reports by companies from 9 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory InformationChemical: Benzoic acid, 3,4-diamino-
Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS] See 3,4-Diaminotoluene.
Hazard Classes and CategoriesNot Classified
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 1
- hs_code
- 29163990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36-37/39
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Uses & manufacturing
Use ClassificationCosmetics -> Hair dyeing
Applications
Uses3,4-Diaminobenzoic acid undergoes cyclocondensations to form, for example, quinoxalines1 and benzimidazoles. It acts as a redox label for electrochemical detection of single base mismatches.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
77 records
Compound notes
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