3,4-Diaminobenzoic acid (HCID 69263)

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 Å²
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
Water Solubility: Soluble in water (2.2 mg/ml at 20°C), DMF, and methanol (10 mg/ml).
BRN: 775892 · 775892
Major Application: peptide synthesis
Cosmetics Ingredients Functions: HAIR DYEING
InChI: InChI=1S/C7H8N2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,8-9H2,(H,10,11)
InChIKey: HEMGYNNCNNODNX-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(N)C(N)=C1
LogP: 0.13 · 0.130
CAS DataBase Reference: 619 · 619-05-6(CAS DataBase Reference)
EWG's Food Scores: 1 · 1-4
FDA UNII: 2 H2G880K12 · 2H2G880K12
UNSPSC Code: 12352200 · 12352200
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36-37/39
WGK Germany: 1 · 1
Hazard Note: Irritant
HS Code: 29163990 · 29163990
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 3 items

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.