(2e)-3-(2,6-Dichlorophenyl)acrylic acid

HCID 95321

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Basic information

CAS: 5345-89-1
Standard SMILES: O=C(O)C=Cc1c(Cl)cccc1Cl
InChIKey: OIPVGRCXMFBNAN-UHFFFAOYSA-N
Molecular formula: C9H6Cl2O2
Average molar mass: 217.05 g/mol
Monoisotopic mass: 215.97448479

Names & identifiers

Preferred name: (2e)-3-(2,6-Dichlorophenyl)acrylic acid
IUPAC: 3-(2,6-dichlorophenyl)prop-2-enoic acid
English name: 2,6-DICHLOROCINNAMIC ACID
Molecular formula: C9H6Cl2O2
Molecular weight: 217.05

Names & synonyms

(2e)-3-(2,6-dichlorophenyl)acrylic acid3-(2,6-dichlorophenyl)prop-2-enoic acidSCHEMBL909922OIPVGRCXMFBNAN-UHFFFAOYSA-NAKOS028108601DB-020176D40482,6-Dichlorocinnamic acid, NSC 1762, EINECS 226-301-9, NSC1762, 2-Propenoic acid, 3-(2,6-dichlorophenyl)-, 3-(2,6-Dichlorophenyl)-2-propenoic acid, Cinnamic acid, 2,6-dichloro- (6CI,7CI), ST074429, LS-123618, 3-(2,6-DICHLOROPHENYL)PROPENOIC ACID, 5345-89-1, InChI=1/C9H6Cl2O2/c10-7-2-1-3-8(11)6(7)4-5-9(12)13/h1-5H,(H,12,13)/b5-4AURORA 9364Reaxys ID: 20440120RARECHEM BK HW 0012OTAVA-BB BB7013891057

Show more names

2,6-Dichlorociamic acid2,6-DICHLOROCINNAMIC ACID2,6-Dichlorocinnamic Acid >2,6-Dichlorocinnamic acid-98%2,6-tert-Dichlorocinnamic acidtrans-2,6-Dichlorocinnamic acid

Database identifiers

CAS: 5345-89-1
PubChem CID: 95321
DTXSID: DTXSID401034385

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 206

Physicochemical properties

Melting point: 192 · 192-196 °C
Boiling point: 355.8 · 355.8±27.0 °C(Predicted)
Density: 1.3115 · 1.3115 (estimate)
storage temp.: 2 · 2-8°C
form: powder to crystal
pka: 4.11 · 4.11±0.16(Predicted)
color: White to Almost white
BRN: 1953654 · 1953654
CAS DataBase Reference: 5345 · 5345-89-1(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi
Risk Statements: 37 · 37/38
Safety Statements: 37 · 37
RIDADR: 2811 · UN2811
RTECS: 3333800 · UD3333800
HazardClass: IRRITANT
HS Code: 29163900 · 29163900
Limited Quantities: 5 kg · 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

Safety data

rtecs: UD3333800
ridadr: UN2811
hs_code: 29163900
risk_code: 37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 37
hazard_class: IRRITANT
Hazard statements: H315-H319-H335
Limited Quantities: 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a