CAS 35016-63-8 (2S)-2-bromo-3-phenylpropanoic acid (HCID 9816009)

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Basic information

CAS: 35016-63-8
Standard SMILES: O=C(O)[C@@H](Br)Cc1ccccc1
InChIKey: WDRSCFNERFONKU-QMMMGPOBSA-N
Molecular formula: C9H9BrO2
Average molar mass: 229.07 g/mol

Names & identifiers

Preferred name: (2S)-2-bromo-3-phenylpropanoic acid
IUPAC: (2S)-2-bromo-3-phenylpropanoic acid
English name: (S)-2-Bromo-3-phenylpropionic acid
Molecular formula: C9H9BrO2
Molecular weight: 229.07

Names & synonyms

35016-63-8(2S)-2-bromo-3-phenylpropanoic acidRefChem:398402634-849-9(S)-2-Bromo-3-phenylpropionic acid(L)-2-Bromo-3-phenylpropionic Acid3-Phenyl-2(S)-bromopropionic Acid(S)-alpha-Bromobenzenepropanoic acidMFCD00210121Benzenepropanoic acid, a-bromo-, (aS)-(S)-2-bromo-3-phenylpropanoic acid(S)-2-BROMO-3-PHENYLPROPIONICACID

Show more names

2-bromo-3-phenylpropanoic acid(S)-(+)-2-BROMO 3-PH(s)-α-bromobenzenepropanoic acidL-α-BroMo-β-phenylpropionic Acid3-Phenyl-2(S)-Bromopropanoic Acid

SCHEMBL4826192(S)-a-Bromobenzenepropanoic acidL-a-Bromo-b-phenylpropionic acidWDRSCFNERFONKU-QMMMGPOBSA-N(S) -alpha-Bromobenzenepropanoic acidAKOS015951391(S)-.alpha.-Bromobenzenepropanoic acidFB19130

Database identifiers

CAS: 35016-63-8
PubChem CID: 9816009
EC Number: 634-849-9
Nikkaji: J70.769D

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 153

Physicochemical properties

Melting point: 145 · 145-155°C
Boiling point: 301.6 · 301.6±22.0 °C(Predicted)
Density: 1.558 · 1.558±0.06 g/cm3(Predicted)
storage temp.: 2 · Inert atmosphere,2-8°C
solubility: Chloroform (Slightly), DMSO (Slightly), Methanol (Sparingly)
form: low-melting solid
pka: 2.82 · 2.82±0.10(Predicted)
color: Pale yellow
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H319-H315
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26
WGK Germany

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

F: 10
wgk: 3
hs_code: 2916399090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26
Hazard statements: H335-H319-H315
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362