Carbonic-14C acid,calcium salt (1:1) (8CI,9CI)

Iupac Name：2-(phosphonomethylamino)acetic acid

CAS No.：1071-83-6

Molecular Weight：169.073081

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1. Names and Identifiers

1.1 Name: Carbonic-14C acid,calcium salt (1:1) (8CI,9CI)
1.2 Synonyms: Calciumcarbonate (Ca14CO3)

1.3 CAS No.: 1071-83-6

1.4 CID: 3496

1.5 Molecular Formula: C₁₂H₁₉CLN₂O₂ (isomer)

1.6 Inchi: InChI=1/C3H8NO5P/c5-3(6)1-4-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H2,7,8,9)

1.7 InChkey: XDDAORKBJWWYJS-UHFFFAOYSA-N

1.8 Canonical Smiles: C(C(=O)O)NCP(=O)(O)O

1.9 Isomers Smiles: C(C(=O)O)NCP(=O)(O)O

2. 3D Conformer

3. Properties

3.1 Melting Point: 230℃

3.2 Boiling Point: 411.7°C at 760 mmHg

3.3 Vapour: 1.94e-07 mm Hg at 113 ° F (NTP, 1992)

3.4 Refractive Index: 1.576

3.5 Flash Point: 149°C

4. Safety and Handling

4.1 Risk Statements: R41;R51/53

4.2 Safety Statements: S2;S26;S39;S61

4.3 Transport: UN 3077 9/PG 3

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Serious eye damage, Category 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H318 Causes serious eye damage H411 Toxic to aquatic life with long lasting effects
Precautionary statement(s)
Prevention	P280 Wear protective gloves/protective clothing/eye protection/face protection. P273 Avoid release to the environment.
Response	P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P310 Immediately call a POISON CENTER/doctor/\u2026 P391 Collect spillage.
Storage	none
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. Computational chemical data

Molecular Weight：169.073081g/mol
Molecular Formula：C_₁₂H_₁₉CLN_₂O_₂
Exact Mass：169.014009
Monoisotopic Mass：169.014009
Complexity：162
Rotatable Bond Count：4
Hydrogen Bond Donor Count：4
Hydrogen Bond Acceptor Count：6
Topological Polar Surface Area：107
Heavy Atom Count：10
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1

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