CAS 4403-70-7 3-Aminobenzylamine (HCID 4628831)

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Basic information

CAS: 4403-70-7
Standard SMILES: NCc1cccc(N)c1
InChIKey: ZDBWYUOUYNQZBM-UHFFFAOYSA-N
Molecular formula: C7H10N2
Average molar mass: 122.17 g/mol
Monoisotopic mass: 122.08439832

Names & identifiers

Preferred name: 3-Aminobenzylamine
IUPAC: 3-(aminomethyl)aniline
English name: 3-Aminobenzylamine
Molecular formula: C7H10N2
Molecular weight: 122.17

Names & synonyms

3-Aminobenzylamine4403-70-7Benzenemethanamine, 3-amino-DTXSID60405032EC 412-230-2RefChem:497710DTXCID60355886412-230-2610-163-53-(aminomethyl)anilineMFCD000783551,3-diaminobenzyl phenylalanine

Show more names

3-AminobenzyLRARECHEM AL BW 0272m-AminomethylanilineMeta aminobenzylamine3-Aminobenzylamine,97%3-Aminobenzylamine 99%3-Aminobenzylamine >

m-Aminobenzylamine3-aminomethyl-anilinealpha-Amino-m-toluidine3-(aminomethyl)phenylamine3-Aminobenzylamine, 99%SCHEMBL79460SCHEMBL2642512SCHEMBL3445457

Database identifiers

CAS: 4403-70-7
PubChem CID: 4628831
DTXSID: DTXSID60405032
EC Number: 412-230-2、610-163-5
Nikkaji: J80.820B

Properties

Computed structural properties

XLogP: -0.3
Topological polar surface area: 52 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 83

Physicochemical properties

Melting point: 41 · 41-45 °C
Boiling point: 134 °C/4mmHg · 134°C/4mmHg(lit.)
Density: 1.093 · 1.093±0.06 g/cm3(Predicted)
Flash point: 110 ℃ · >110℃
storage temp.: 2 · 2-8°C, protect from light
solubility: soluble in Methanol
form: Low Melting Solid
pka: 9.22 · 9.22±0.10(Predicted)
color: Pale brown
InChI: 1S/C7H10N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,5,8-9H2
InChIKey: ZDBWYUOUYNQZBM-UHFFFAOYSA-N
SMILES: NCc1cccc(N)c1
CAS DataBase Reference: 4403 · 4403-70-7(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22

Safety & regulation

GHS classification

GHS Classification · 6 items

Danger

H302: Harmful if swallowed [Warning Acute toxicity, oral]

P260, P264, P270, P273, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P391, P405, and P501 (click each P-code to see the statement)

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P264, P270, P273, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P391, P405, and P501 (click each P-code to see the statement)