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  • Benzamide,2-amino-5-chloro
Name:Benzamide,2-amino-5-chloro
CAS No:5202-85-7

PRODUCT DESCRIPTION

【Name】
Benzamide,2-amino-5-chloro-
【Iupac name】
2-amino-5-chlorobenzamide
【CAS Registry number】
5202-85-7
【Synonyms】
5-Chloroanthranilamide
NSC 142032
【EINECS(EC#)】
225-990-3
【Molecular Formula】
C7H7ClN2O (Products with the same molecular formula)
【Molecular Weight】
170.6
【Inchi】
InChI=1/C7H7ClN2O/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H2,10,11)
【InChIKey】
DNRVZOZGQHHDAT-UHFFFAOYSA-N
【Canonical SMILES】
C1=CC(=C(C=C1Cl)C(=O)N)N
【MOL File】
5202-85-7.mol

Chemical and Physical Properties

【Appearance】
COLOURLESS LIQUID , WITH PUNGENT ODOUR.
【Density】
1.394 g/cm3
【Melting Point】
169-171°C
【Boiling Point】
290.1 °C at 760 mmHg
【Refractive Index】
1.653
【Flash Point】
129.3 °C
【Water】
poor in water
【Solubilities】
poor in water
【Computed Properties】
Molecular Weight:170.59628 [g/mol]
Molecular Formula:C7H7ClN2O
XLogP3:0.9
H-Bond Donor:2
H-Bond Acceptor:2
Rotatable Bond Count:1
Tautomer Count:7
Exact Mass:170.024691
MonoIsotopic Mass:170.024691
Topological Polar Surface Area:69.1
Heavy Atom Count:11
Formal Charge:0
Complexity:163
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Donor Count:2
Feature 3D Cation Count:1
Feature 3D Ring Count:1
Effective Rotor Count:1
Conformer Sampling RMSD:0.4
CID Conformer Count:3

Safety and Handling

【Hazard Codes】
Xn
【Risk Statements】
R36/37/38
【Safety Statements 】
26-36/37/39
【Specification】

The IUPAC name of 2-Amino-5-chlorobenzamide is 2-amino-5-chlorobenzamide. With the CAS registry number 5202-85-7, it is also named as 5-Chloroanthranilamide. The product's categories are Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Benzoic acid Series. Besides, it is white crystal, which should be sealed in dark, cool and dry place. In addition, its molecular formula is C7H7ClN2O and molecular weight is 170.60.

The other characteristics of this product can be summarized as: (1)EINECS: 225-990-3; (2)ACD/LogP: 1.45; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 1.45; (5)ACD/LogD (pH 7.4): 1.45; (6)ACD/BCF (pH 5.5): 7.41; (7)ACD/BCF (pH 7.4): 7.41; (8)ACD/KOC (pH 5.5): 145.94; (9)ACD/KOC (pH 7.4): 146.02; (10)H bond acceptors: 3; (11)H bond donors: 4; (12)Freely Rotating Bonds: 2; (13)Index of Refraction: 1.644; (14)Molar Refractivity: 44.31 cm3; (15)Molar Volume: 122.3 cm3; (16)Surface Tension: 62 dyne/cm; (17)Density: 1.394 g/cm3; (18)Flash Point: 129.3 °C; (19)Melting Point: 169-171 °C; (20)Enthalpy of Vaporization: 52.95 kJ/mol; (21)Boiling Point: 290.1 °C at 760 mmHg; (22)Vapour Pressure: 0.00211 mmHg at 25 °C.

Preparation of 2-Amino-5-chlorobenzamide: this chemical can be prepared by 6-Chloro-1H-benzo[d][1,3]oxazine-2,4-dione.



This reaction needs 2% NH3 at ambient temperature for 4 hours. The yield is 88 %.

Uses of 2-Amino-5-chlorobenzamide: it can react with 2-Azido-benzoyl chloride to get 2-Azido-5'-chloro-2'-carboxamidobenzanilide.



This reaction will needs Pyridine at ambient temperature for 1 hour. The yield is 92 %.

When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. And this product is harmful by inhalation, in contact with skin and if swallowed. You should wear suitable protective clothing, gloves and eye/face protection when use it. Moreover, in case of contact with eyes, please rinse immediately with plenty of water and seek medical advice.

People can use the following data to convert to the molecule structure.
(1)SMILES:Clc1cc(C(=O)N)c(N)cc1
(2)InChI:InChI=1/C7H7ClN2O/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H2,10,11) 
(3)InChIKey:DNRVZOZGQHHDAT-UHFFFAOYAR ; (4)Std. InChI:InChI=1S/C7H7ClN2O/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H2,10,11) 
(5)Std. InChIKey:DNRVZOZGQHHDAT-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LDLo intraperitoneal 56mg/kg (56mg/kg) SENSE ORGANS AND SPECIAL SENSES: OTHER: EYE

BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)
Journal of Pharmaceutical Sciences. Vol. 60, Pg. 703, 1971.

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