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3-Azetidinecarboxylicacid(CAS No. 36476-78-5)

3-Azetidinecarboxylicacid C4H7NO2 (cas 36476-78-5) Molecular Structure

36476-78-5 Structure

Identification and Related Records

【Name】
3-Azetidinecarboxylicacid
【Iupac name】
azetidine-3-carboxylic acid
【CAS Registry number】
36476-78-5
【Synonyms】
3-Carboxyazetidine
【Molecular Formula】
C4H7NO2 (Products with the same molecular formula)
【Molecular Weight】
101.10388
【Inchi】
InChI=1S/C4H7NO2/c6-4(7)3-1-5-2-3/h3,5H,1-2H2,(H,6,7)
【InChIKey】
GFZWHAAOIVMHOI-UHFFFAOYSA-N
【Canonical SMILES】
C1C(CN1)C(=O)O
【MOL File】
36476-78-5.mol

Chemical and Physical Properties

【Appearance】
light yellow powder
【Density】
1.275 g/cm3
【Melting Point】
286℃ (dec.)
【Boiling Point】
242 oC at 760 mmHg
【Refractive Index】
1.499
【Flash Point】
100.1 oC
【Storage temp】
2-8°C
【Computed Properties】
Molecular Weight:101.10388 [g/mol]
Molecular Formula:C4H7NO2
XLogP3-AA:-3.2
H-Bond Donor:2
H-Bond Acceptor:3
Rotatable Bond Count:1
Exact Mass:101.047678
MonoIsotopic Mass:101.047678
Topological Polar Surface Area:49.3
Heavy Atom Count:7
Formal Charge:0
Complexity:87.7
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:2
Feature 3D Donor Count:1
Feature 3D Anion Count:1
Feature 3D Cation Count:1
Feature 3D Ring Count:1
Effective Rotor Count:1.8
Conformer Sampling RMSD:0.4
CID Conformer Count:4

Safety and Handling

【Hazard Codes】
Xi:;
【Risk Statements】
R36/37/38
【Safety Statements 】
S22;S24/25
【Hazard Note】

Irritant

【Safety】

Low toxicity by ingestion and skin contact. When heated to decomposition it emits toxic vapors of NOx.
Hazard Codes:? Xi
The Risk Statements information of? 3-AZETIDINECARBOXYLIC ACID:
36/37/38:? Irritating to eyes, respiratory system and skin?
The Safety Statements information of? 3-AZETIDINECARBOXYLIC ACID?:
22:? Do not breathe dust?
26:? In case of contact with eyes, rinse immediately with plenty of water and seek medical advice?
36:? Wear suitable protective clothing?
24/25:? Avoid contact with skin and eyes?
WGK Germany:3
Hazard Note:Irritant

【Specification】

??3-Azetidinecarboxylic acid , its cas register number is 36476-78-5. It also can be called?3-Carboxyazetidine ; 5-22-01-00023 (Beilstein Handbook Reference) ; Azetidine-3-carboxylic acid ; CHA-811 ; Caswell No. 063C ; EPA Pesticide Chemical Code 128830 .?3-Azetidinecarboxylic acid (CAS NO.36476-78-5) is a?light yellow powder.

Use and Manufacturing

【Usage】

A useful intermediate in the synthesis of polypeptides.

Supplier Location

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Telephone:86-21-61124658

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