1,3-diaminopropan-2-ol; [3-(aminomethyl)phenyl]methanamine

• ChemBase ID: 137862
• Molecular Formular: C11H22N4O
• Molecular Mass: 226.31858
• Monoisotopic Mass: 226.17936134
• SMILES: c1cc(cc(c1)CN)CN.C(C(CN)O)N
• Canonical SMILES: NCc1cccc(c1)CN.NCC(CN)O
• InChI: InChI=1S/C8H12N2.C3H10N2O/c9-5-7-2-1-3-8(4-7)6-10;4-1-3(6)2-5/h1-4H,5-6,9-10H2;3,6H,1-2,4-5H2
• InChIKey: LBAXTWOGRMLTJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diaminopropan-2-ol; [3-(aminomethyl)phenyl]methanamine
• IUPAC Traditional name: 1,3-benzenedimethanamine; 1,3-diaminopropan-2-ol
• Synonyms: Poly(m-xylylenediamine-alt-epichlorohydrin), diamine terminated; 聚(间亚二甲苯基二胺alt-环氧氯丙烷)，二胺封端

Database IDs

• CAS Number: 135470-04-1
• MDL Number: MFCD00284277
• PubChem SID: 24869254; 162232123
• PubChem CID: 16212994

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -5.738461
• LogD (pH = 7.4): -3.7976959
• Log P: 0.22478269
• Molar Refractivity: 43.0048 cm^3
• Polarizability: 17.10464 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: lower alcohols and chloroform: soluble; toluene, hexane and ethyl acetate: insoluble
• Flash Point: 113 °C; 235.4 °F
• Density: 1.14 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.59(lit.)
• Viscosity: 8,000 cP(25 °C)(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-43
• Safety Statements: 26-27-36/37/39
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H334
• GHS Precautionary statements: P261-P280-P342 + P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Mol. Weight: average Mn ~325; average Mw ~670
• Linear Formula: H[NHCH2C6H4CH2NHCH2CH(OH)CH2]nNHCH2C6H4CH2NH2

DETAILS

Sigma Aldrich - 456888

Application
Epoxy curing agent, chelating agent, lubricant and anti-corrosive additive.