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876-03-9

Basic Information
CAS No.: 876-03-9
Name: 3-Aminomethylbenzoic acid hydrochloride
Article Data: 3
Molecular Structure:
Molecular Structure of 876-03-9 (3-Aminomethylbenzoic acid hydrochloride)
Formula: C8H9NO2.HCl
Molecular Weight: 187.626
Synonyms: Benzoicacid, 3-(aminomethyl)-, hydrochloride (9CI);m-Toluic acid, a-amino-, hydrochloride(6CI,7CI,8CI);3-(Aminomethyl)benzoic acid hydrochloride;3-Aminomethylbenzoic acid hydrochloride;
Melting Point: 242-244℃
Boiling Point: 358.3 °C at 760 mmHg
Flash Point: 170.5 °C
Solubility: Slightly soluble in water.
Hazard Symbols: HarmfulXn
Risk Codes: 22-36/37/38
Safety: 26
PSA: 63.32000
LogP: 2.34580
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Specification

The IUPAC name of 3-Aminomethylbenzoic acid hydrochloride is 3-(aminomethyl)benzoic acid hydrochloride. With the CAS registry number , it is also named as Benzoic acid,3-(aminomethyl)-, hydrochloride (1:1). The product's categories are Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Aminomethyl's; Phenyls & Phenyl-Het; Phenyls & Phenyl-Het; Aromatic Amino Acids; Peptide Synthesis; Unnatural Amino Acid Derivatives. Besides, it should be stored at 2-8 °C. In addition, its molecular formula is C8H9NO2.HCl and molecular weight is 187.62.

The other characteristics of 3-Aminomethylbenzoic acid hydrochloride can be summarized as: (1)ACD/LogP: 0.77; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 3; (8)#H bond donors: 3; (9)#Freely Rotating Bonds: 3; (10)Rotatable Bond Count: 2; (11)Exact Mass: 187.040006; (12)MonoIsotopic Mass: 187.040006; (13)Topological Polar Surface Area: 63.3; (14)Heavy Atom Count: 12; (15)Complexity: 147; (16)Polar Surface Area: 64.94 Å2; (17)Flash Point: 170.5 °C; (18)Enthalpy of Vaporization: 63.7 kJ/mol; (19)Boiling Point: 358.3 °C at 760 mmHg; (20)Vapour Pressure: 9.34E-06 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following: it is harmful if swallowed. And it irritates to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.

People can use the following data to convert to the molecule structure.
(1)SMILES: [Cl-].[NH3+]Cc1cc(ccc1)C(O)=O
(2)InChI: InChI=1/C8H9NO2.ClH/c9-5-6-2-1-3-7(4-6)8(10)11;/h1-4H,5,9H2,(H,10,11);1H
(3)InChIKey: SJCCOASSOPUHEN-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C8H9NO2.ClH/c9-5-6-2-1-3-7(4-6)8(10)11;/h1-4H,5,9H2,(H,10,11);1H
(5)Std. InChIKey: SJCCOASSOPUHEN-UHFFFAOYSA-N