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118200-96-7

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Basic Information
CAS No.: 118200-96-7
Name: (2S)-(+)-2-METHYLGLYCIDYL 4-NITROBENZOATE
Article Data: 3
Molecular Structure:
Molecular Structure of 118200-96-7 ((2S)-(+)-2-METHYLGLYCIDYL 4-NITROBENZOATE)
Formula: C11H11 N O5
Molecular Weight: 237.212
Synonyms: Oxiranemethanol,2-methyl-, 4-nitrobenzoate, (2S)- (9CI); Oxiranemethanol, 2-methyl-,4-nitrobenzoate, (S)-
Density: 1.333g/cm3
Melting Point: 87-89 °C(lit.)
Boiling Point: 375.9°Cat760mmHg
Flash Point: 174°C
Hazard Symbols:
Risk Codes: 36/37/38
Safety: Mutation data reported. When heated to decomposition it emits toxic vapors of NOx.
PSA: 84.65000
LogP: 2.06370
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Chemistry

Molecular Structure of Oxiranemethanol, 2-methyl-, 4-nitrobenzoate, (2S)- (CAS NO. 118200-96-7):

IUPAC Name: [(2S)-2-Methyloxiran-2-yl]methyl 4-nitrobenzoate 
Molecular Formula: C11H11NO5
Molecular Weight: 237.208740 g/mol
XLogP3-AA: 1.5
H-Bond Donor: 0
H-Bond Acceptor: 5
Canonical SMILES: CC1(CO1)COC(=O)C2=CC=C(C=C2)[N+](=O)[O-]
Isomeric SMILES: C[C@]1(CO1)COC(=O)C2=CC=C(C=C2)[N+](=O)[O-]
InChI: InChI=1S/C11H11NO5/c1-11(7-17-11)6-16-10(13)8-2-4-9(5-3-8)12(14)15/h2-5H,6-7H2,1H3/t11-/m1/s1
InChIKey: PUBTVFBOTFDPTA-LLVKDONJSA-N
Index of Refraction: 1.565
Molar Refractivity: 58.02 cm3
Molar Volume: 177.8 cm3
Surface Tension: 56.8 dyne/cm
Density: 1.333 g/cm3
Flash Point: 174 °C
Enthalpy of Vaporization: 62.35 kJ/mol
Boiling Point: 375.9 °C at 760 mmHg
Vapour Pressure: 7.5E-06 mmHg at 25 °C
Melting Point: 87-89 °C(lit.)
Water Solubility: 451.3 mg/L at 25 °C

Toxicity Data With Reference

1.    

sce-ham-lng 80 µmol/L

     MUREAV    Mutation Research. 278 (1992),289.

Safety Profile

Safety Information of Oxiranemethanol, 2-methyl-, 4-nitrobenzoate, (2S)- (CAS NO. 118200-96-7):
Hazard Codes: Xi Irritant
Risk Statements: 36/37/38
R36/37/38:Irritating to eyes, respiratory system and skin
Safety Statements: 26-36/37/39
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection
WGK Germany: 3
RTECS: RR0510320
Mutation data reported. When heated to decomposition it emits toxic vapors of NOx.

Specification

  Oxiranemethanol, 2-methyl-, 4-nitrobenzoate, (2S)- with cas registry number of 118200-96-7 is also named as (2S)-(+)-(2,3-Epoxy-2-methylpropylester)-4-nitrobenzoate ; 2-Methyloxiranemethanol 4-nitrobenzoate (2S)- .