[3-(aminomethyl)phenyl]methanamine

• ChemBase ID: 110701
• Molecular Formular: C8H12N2
• Molecular Mass: 136.19428
• Monoisotopic Mass: 136.10004839
• SMILES: NCc1cc(CN)ccc1
• Canonical SMILES: NCc1cccc(c1)CN
• InChI: InChI=1S/C8H12N2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,5-6,9-10H2
• InChIKey: FDLQZKYLHJJBHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(aminomethyl)phenyl]methanamine
• IUPAC Traditional name: 1,3-benzenedimethanamine
• Synonyms: omega,omega'-DIAMINO-m-XYLENE; 1,3-Bis(aminomethyl)benzene; α,α′-Diamino-m-xylene; m-Xylylenediamine; 1,3-Benzenedimethanamine; 1,3-Bis(aminomethyl)benzene; 1,3-二(氨甲基)苯; α,α′-二氨基间二甲苯; 间苯二甲胺

Database IDs

• CAS Number: 1477-55-0
• EC Number: 216-032-5
• MDL Number: MFCD00008119
• Beilstein Number: 1099911
• PubChem SID: 24902130; 162095837
• PubChem CID: 15133

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: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 247°C; 265 °C/745 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.032 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.571(lit.); n20/D 1.572
• Vapor Pressure: 15 mmHg ( 145 °C)

Safety Information

• RTECS: PF8970000
• European Hazard Symbols: Toxic (T); Harmful (Xn)
• UN Number: 2735
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 21/22-23-34-43-52/53; R:22-27-43
• Safety Statements: 26-36/37/39-45-61; S:24-36/37/39
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H302 + H312-H314-H317-H330-H412
• GHS Precautionary statements: P260-P273-P280-P284-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2735 8/PG 2

Product Information

• Purity: ≥98.0% (NT); 95+%; 97%; 99%
• Grade: purum
• Linear Formula: C6H4(CH2NH2)2

DETAILS

MP Biomedicals - 05215973

MP Biomedicals Rare Chemical collection

Sigma Aldrich - X1202

Packaging
5, 100, 500 g in glass bottle