phenylmethanamine

• ChemBase ID: 2200
• Molecular Formular: C7H9N
• Molecular Mass: 107.15306
• Monoisotopic Mass: 107.07349929
• SMILES: NCc1ccccc1
• Canonical SMILES: NCc1ccccc1
• InChI: InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2
• InChIKey: WGQKYBSKWIADBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenylmethanamine
• IUPAC Traditional name: benzylamine
• Synonyms: Benzylamine; α-Aminotoluene; Benzylamine; Phenylmethylamine; Benzylamine 98+%; Phenylmethanamine; α-氨基甲苯; 苄胺

Database IDs

• CAS Number: 100-46-9
• EC Number: 202-854-1
• MDL Number: MFCD00008106
• Beilstein Number: 741984
• Merck Index: 141125
• PubChem SID: 46507683; 24865481; 24848036; 24851174; 24867867; 160965653
• PubChem CID: 7504
• CHEBI ID: 40538
• CHEMBL: 522
• Chemspider ID: 7223
• DrugBank ID: DB02464
• KEGG ID: C15562
• Unique Ingredient Identifier: A1O31ROR09
• Wikipedia Title: Benzylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.890384
• LogD (pH = 7.4): -0.9633724
• Log P: 1.0990143
• Molar Refractivity: 34.5314 cm^3
• Polarizability: 13.75059 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.9
• LOG S: -1.04
• Solubility (Water): 9.71e+00 g/l

PROPERTIES

Physical Property

• Solubility: 1000 mg/mL at 20 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]; Miscible in water
• Apperance: Colorless liquid
• Melting Point: 10 °C(lit.); 10°C; -43°C
• Boiling Point: 183-185°C; 184-185 °C(lit.); 184-185°C; 185°C
• Flash Point: 149 °F; 65 °C; 65°C; 65°C (149°F); 72°C(162°F)
• Density: 0.981; 0.981 g/mL; 0.981 g/mL at 25 °C(lit.); 0.982
• Refractive Index: 1.543; 1.5435; n20/D 1.543; n20/D 1.543(lit.); n20/D 1.544
• Hydrophobicity(logP): 1.09 [HANSCH,C ET AL. (1995)]
• pKa: 9.34
• pKb: 4.66

Safety Information

• Storage Warning: Air Sensitive; Corrosive/Harmful/Lachrymatory/Air Sensitive/Store under Argon
• RTECS: DP1488500
• European Hazard Symbols: Corrosive (C); X
• UN Number: 2735; UN2735
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 21/22-34; R:21/22-34; R21/22 R34
• Safety Statements: 26-36/37/39-45; S:26-45-36/37/39; S26 S36/37/39 S45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• Main Hazard: Flammable
• NFPA704:
  

  2

  3
• GHS Hazard statements: H301-H311-H314-H318-H227; H302-H312-H314
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A; P280-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

Pharmacology Properties

• Gene Information: human ... AOC3(8639)mouse ... Aoc3(11754)

Product Information

• Purity: ≥98.0% (GC); ≥99.0%; ≥99.0% (GC); ≥99.5%; ≥99.5% (GC); 95+%; 98+%; 99%
• Grade: analytical standard; for GC derivatization; puriss. plus; purum; reagent grade; ReagentPlus®
• Packaging: ampule of 1000 mg
• Impurities: ≤0.1% water
• Purified By: glass distillation; redistillation
• Linear Formula: C6H5CH2NH2

DETAILS

MP Biomedicals - 05214283

MP Biomedicals Rare Chemical collection

DrugBank - DB02464

• Drug Groups: experimental
• External Links: Wikipedia

Sigma Aldrich - 407712

Packaging
100, 800 mL in Sure/Seal™

Sigma Aldrich - 185701

Packaging
5, 100, 500 g in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC