CAS 14473-90-6 2-Propenoic acid, 3-(3-chlorophenyl)- (HCID 735250)

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Basic information

CAS: 14473-90-6
Standard SMILES: O=C(O)/C=C/c1cccc(Cl)c1
InChIKey: FFKGOJWPSXRALK-SNAWJCMRSA-N
Molecular formula: C9H7ClO2
Average molar mass: 182.6 g/mol
Monoisotopic mass: 182.0134572

Names & identifiers

Preferred name: 2-Propenoic acid, 3-(3-chlorophenyl)-
IUPAC: (E)-3-(3-chlorophenyl)prop-2-enoic acid
English name: 3-Chlorocinnamic acid
Molecular formula: C9H7ClO2
Molecular weight: 182.6

Names & synonyms

1866-38-214473-90-6m-Chlorocinnamic acid2-Propenoic acid, 3-(3-chlorophenyl)-(E)-m-Chlorocinnamic acidEINECS 238-466-4EINECS 217-478-3NSC 61876(2E)-3-(3-Chlorophenyl)-2-propenoic acidDTXSID1075147RefChem:482043DTXCID3035894

Show more names

AURORA 22720AKOS BBS-00006453RARECHEM BK HC T320(E)-3-ChlorocinnamicAci(E)-3-Chlorocinnamic Acid3-Chloro-trans-cinnamic acidm-Chloro-trans-cinnamic acid

3-(3-chlorophenyl)-2-propenoic acid217-478-3238-466-43-CHLOROCINNAMIC ACID3-(3-chlorophenyl)acrylic acid(E)-3-(3-chlorophenyl)acrylic acidtrans-3-Chlorocinnamic acid(2E)-3-(3-chlorophenyl)acrylic acid

Database identifiers

CAS: 14473-90-6、1866-38-2
PubChem CID: 735250
DTXSID: DTXSID10901054
ChEMBL: CHEMBL1771752
EC Number: 217-478-3、238-466-4
Nikkaji: J135.662C、J199.678I

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 189

Physicochemical properties

Melting point: 161 · 161-164 °C(lit.)
Boiling point: 260.71 °C · 260.71°C (rough estimate)
Density: 1.2377 · 1.2377 (rough estimate)
refractive index: 1.5426 · 1.5426 (estimate)
storage temp.: 30 °C · Store below +30°C.
form: solid
pka: 4.29 · 4.29(at 25℃)
color: White
InChI: 1S/C9H7ClO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6H,(H,11,12)/b5-4+
InChIKey: FFKGOJWPSXRALK-SNAWJCMRSA-N
CAS DataBase Reference: 14473 · 14473-90-6(CAS DataBase Reference)
UNSPSC Code: 12352106 · 12352106
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements

Safety & regulation

GHS classification

GHS Classification · 6 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 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

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

Hazard information

Regulatory Information · 2 items

Chemical: 2-Propenoic acid, 3-(3-chlorophenyl)-

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Hazard Classes and Categories · 2 items

Skin Irrit. 2 (100%)

Safety data

wgk: 3
hs_code: 2916399090
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 22-24/25
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2
Precautionary statements: P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313