CAS 106109-98-2 Methyl 2-(2-chloroacetamido)-3-phenylpropanoate (HCID 11196137)

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Basic information

CAS: 106109-98-2
Standard SMILES: COC(=O)C(Cc1ccccc1)NC(=O)CCl
InChIKey: WXAFKBZLGNLNJT-UHFFFAOYSA-N
Molecular formula: C12H14ClNO3
Average molar mass: 255.7 g/mol

Names & identifiers

Preferred name: Methyl 2-(2-chloroacetamido)-3-phenylpropanoate
IUPAC: methyl 2-[(2-chloroacetyl)amino]-3-phenylpropanoate
English name: Methyl 2-[(chloroacetyl)amino]-3-phenylpropanoate
Molecular formula: C12H14ClNO3
Molecular weight: 255.7

Names & synonyms

106109-98-2methyl 2-(2-chloroacetamido)-3-phenylpropanoateRefChem:813254975-571-0methyl 2-[(chloroacetyl)amino]-3-phenylpropanoatemethyl N-(chloroacetyl)phenylalaninateMFCD00548259methyl 2-[(2-chloroacetyl)amino]-3-phenylpropanoatePHENYLALANINE, N-(CHLOROACETYL)-, METHYL ESTERDL-Phenylalanine, N-(chloroacetyl)-, methyl esterMethyl 2-[(2-chloroacetyl)amino]-3-phenyl-propanoateSCHEMBL2635223

Show more names

Phenylalanine, N-(2-chloroacetyl)-, methyl ester

WXAFKBZLGNLNJT-UHFFFAOYSA-NALBB-018766STK665527AKOS005536241AB06441LS-06165ST4139287CS-0241587

Database identifiers

CAS: 106109-98-2
PubChem CID: 11196137
EC Number: 975-571-0

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 55.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 6
Heavy atoms: 17
Formal charge: 0
Complexity: 264

Physicochemical properties

Boiling point: 420.5 · 420.5±40.0 °C(Predicted)
Density: 1.22 · 1.220±0.06 g/cm3(Predicted)
pka: 12.51 · 12.51±0.46(Predicted)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.