3,5-Diaminobenzoic acid

HCID 12062CAS 535-87-5

Substructure search Find similar structures

Basic information

Standard SMILES: Nc1cc(N)cc(C(=O)O)c1
InChIKey: UENRXLSRMCSUSN-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: 3,5-Diaminobenzoic acid
IUPAC: 3,5-diaminobenzoic acid
English name: 3,5-Diaminobenzoic acid
Molecular formula: C7H8N2O2
Molecular weight: 152.15

Names & synonyms

3,5-Diaminobenzoic acid535-87-5Benzoic acid, 3,5-diamino-DTXSID10444371609U1093NDTXCID9024437RefChem:91414208-621-0MFCD000078071-Carboxy-3,5-Diaminobenzene3,5-diaminobenzoic acid (DABA)CCRIS 2885

Show more names

3,5-DABA3,5-DiaMinoben3, 5-2 aMino acidDiaMinobenzoic aci3,5-Diaminobenzoic a3,5-DIACETYLPYRAZINE3,5-eranjibenjiasuan3,5-diamino-benzoicaci3,5-Diaminebenzoic acid

EINECS 208-621-03,5-diamino benzoic acidBRN 2086484AI3-52307DABzUNII-1609U1093NOprea1_6624444-14-00-01304 (Beilstein Handbook Reference)

Database identifiers

CAS: 535-87-5
PubChem CID: 12062
DTXSID: DTXSID1044437
ChEMBL: CHEMBL337700
UNII: 1609U1093N
EC Number: 208-621-0
Nikkaji: J43.102H

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: 151

Experimental & physicochemical properties

Chemical ClassesNitrogen Compounds -> Aminobenzoic Acids

Physical DescriptionGray or brown powder; [Alfa Aesar MSDS]

Collision Cross Section136.6 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID1044437]

Physicochemical properties

Melting point: 235 · 235-238 °C (dec.) (lit.)
Boiling point: 274.61 °C · 274.61°C (rough estimate)
Density: 1.2804 · 1.2804 (rough estimate)
vapor pressure: 0 Pa · 0Pa at 25℃
refractive index: 1.52 · 1.5200 (estimate)
Flash point: 235 · 235-240°C
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: DMSO (Sparingly), Methanol (Slightly)
form: Powder
pka: 1 · pK1:5.30 (25°C)
color: White to gray
Water Solubility: Very soluble in water.
Decomposition: 235 · 235-240 ºC
Merck: 14 · 14,2978
BRN: 2086484 · 2086484
InChI: 1S/C7H8N2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,8-9H2,(H,10,11)
InChIKey: UENRXLSRMCSUSN-UHFFFAOYSA-N
SMILES: Nc1cc(N)cc(c1)C(O)=O
LogP: -0.51 · -0.51
CAS DataBase Reference: 535 · 535-87-5(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 1609 U1093N · 1609U1093N
EPA Substance Registry System: 3 · Benzoic acid, 3,5-diamino- (535-87-5)
UNSPSC Code: 12352200 · 12352200
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07,GHS08
Signal word: Warning
Hazard statements: 315 · H315-H319-H341-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P501a-P201-P202-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P308+P313-P405-P501
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36-37/39
WGK Germany: 3 · 3
RTECS: 6186000 · DG6186000
Hazard Note: Irritant
TSCA: TSCA listed
HS Code: 29224995 · 29224995
Storage Class: 11 · 11 - Combustible Solids
REACH Registrations: Inactive

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Not Classified

Hazard information

Regulatory Information · 2 items

Status: Cease Manufacture Update: 10-03-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19028

Benzoic acid, 3,5-diamino-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryA skin, respiratory tract, and strong eye irritant; [Alfa Aesar MSDS]

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

wgk: 3
tsca: TSCA listed
rtecs: DG6186000
hs_code: 29224995
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07,GHS08
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36-37/39
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H341-H335
REACH Registrations: Inactive
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P501a-P201-P202-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P308+P313-P405-P501

Chemistry & industry

Uses & manufacturing

UsesUsed for the detection and determination of nitrites; [Merck Index]

General Manufacturing InformationBenzoic acid, 3,5-diamino-: ACTIVE

Applications

Uses3,5-diaminobenzoic acid be used as organic intermediates.

Uses3,5-Diaminobenzoic acid is an analog of diatriazoate, which has been shown to have antigenicity properties towards the monoclonal antibodies. It is used as pharmaceutical intermediate.