benzene-1,3-diamine

• ChemBase ID: 103449
• Molecular Formular: C6H8N2
• Molecular Mass: 108.14112
• Monoisotopic Mass: 108.06874827
• SMILES: Nc1cccc(N)c1
• Canonical SMILES: Nc1cccc(c1)N
• InChI: InChI=1S/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2
• InChIKey: WZCQRUWWHSTZEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzene-1,3-diamine
• IUPAC Traditional name: developer C
• Synonyms: 1,3-Diaminophenylene; 3-Aminoaniline; Developer C; Developer H; Developer M; NSC 4776; RT 30H; m-Aminoaniline; m-Benzenediamine; m-Diaminobenzene; 1,3-Phenylenediamine; m-Phenylenediamine; 1,3-Phenylenediamine; MPDA; m-Phenylenediamine; Benzene-1,3-diamine; MPD; 1,3-Benzenediamine; 1,3-Diaminobenzene; 1,3-Phenylenediamine; m-PHENYLENEDIAMINE; 1,3-二氨基苯; 间苯二胺; 1,3-苯二胺; 1,3-苯二胺; 间苯二胺

Database IDs

• CAS Number: 108-45-2
• EC Number: 203-584-7
• MDL Number: MFCD00007799
• Beilstein Number: 471357
• Merck Index: 147283
• PubChem SID: 162102923; 24898321
• PubChem CID: 7935
• Unique Ingredient Identifier: OE624J2447
• Wikipedia Title: M-Phenylenediamine

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.026369793
• LogD (pH = 7.4): 0.31023648
• Log P: 0.3153939
• Molar Refractivity: 35.4588 cm^3
• Polarizability: 12.615376 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol; Soluble in water, methanol, acetone, DMF, MEK, dioxane
• Apperance: flakes; Off-White Solid; pellets; White solid
• Melting Point: 61-65 °C; 62-66°C; 63 °C; 63-66°C; 64 - 66 °C; 64-66 °C; 64-66 °C(lit.)
• Boiling Point: 282 - 284 °C; 282-284 °C; 282-284 °C(lit.); 284-287°C; 287 °C at 1013 hPa
• Flash Point: 110 °C; 187 °C (DIN 51376); 187°C(368°F); 230 °F
• Auto Ignition Point: 1040 °F; 560 °C
• Density: 1.139; 1.14 g/cm^3 at 20 °C
• Vapor Pressure: .005 hPa at 20 °C; 0.62 mmHg ( 100 °C)
• Vapor Density: 3.7 (air = 1); 3.7 (vs air)

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere; Room Temperature (15-30°C), Store Under Nitrogen
• Storage Warning: Air & Light Sensitive
• RTECS: SS7700000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 1673; UN1673
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Australian Hazchem: 2X
• Risk Statements: 23/24/25-36-43-50/53-68; 23/24/25-36-43-68-50/53; R:23/24/25-36-40-43-50/53; R23 R24 R25 R36 R37 R38 R40 R42 R43
• Safety Statements: 1/2-28-36/37-45-60-61; 28-36/37-45-60-61; S:28-45-60-61-36/37; S22 S26 S36 S37 S39 S45
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 153
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H317-H319-H331-H341-H410; H301-H311-H331-H319-H317-H341-H400-H410
• GHS Precautionary statements: P261-P273-P280-P301 + P310-P305 + P351 + P338-P311; P261-P301+P310-P305+P351+P338-P361-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges; Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 1673 6.1/PG 3

Product Information

• Purity: ≥98.0% (NT); ≥99%; 98%
• Grade: technical
• Linear Formula: C6H4(NH2)2; C6H4-1,3-(NH2)2

DETAILS

Sigma Aldrich - P23954

Other Notes
May darken in storage
Packaging
1 kg in poly bottle
5 g in glass bottle
100, 500 g in poly bottle
15 kg in fiber drum
Legal Information
DuPont product

Sigma Aldrich - 420751

Other Notes
May darken in storage
Legal Information
DuPont product

Toronto Research Chemicals - P319835

1,3-Phenylenediamine is used in the foaming-type hair dye composition.

REFERENCES

• Kano, K., et al.: Biochim. Biophys Acta, 509, 289 (1978)
• Yu, Z., et al.: Mol. Membr. Biol., 15, 59 (1978)