CAS 1202-39-7 3,4-Dichlorocinnamic acid (HCID 688027)

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Basic information

CAS: 1202-39-7
Standard SMILES: O=C(O)/C=C/c1ccc(Cl)c(Cl)c1
InChIKey: RRLUFPHCTSFKNR-DUXPYHPUSA-N
Molecular formula: C9H6Cl2O2
Average molar mass: 217.05 g/mol

Names & identifiers

Preferred name: 3,4-Dichlorocinnamic acid
IUPAC: (E)-3-(3,4-dichlorophenyl)prop-2-enoic acid
English name: 3,4-Dichlorocinnamic acid
Molecular formula: C9H6Cl2O2
Molecular weight: 217.05

Names & synonyms

3,4-DICHLOROCINNAMIC ACID1202-39-77312-27-82-Propenoic acid, 3-(3,4-dichlorophenyl)-Cinnamic acid, 3,4-dichloro-3',4'-Dichlorocinnamic acid(2E)-3-(3,4-dichlorophenyl)prop-2-enoic acidBRN 1872129EINECS 214-866-4480625A7SYNSC 5188003-(3,4-Dichlorophenyl)-2-propenoic acid

Show more names

Nsc518800RARECHEM BK HC T316OTAVA-BB BB70204003573,4-Dichlorociamic acid3,4-Dichlorocinnnamic Acid3,4-DICHLOROCINNAMIC ACID 97%3,4-Dichlorocinnamic acid-97%

NSC-518800DTXSID101311887RefChem:485981DTXCID001741702Cinnamic acid, 3,4-dichloro-(8CI)214-866-4872-075-5(E)-3-(3,4-Dichlorophenyl)acrylic acid

Database identifiers

CAS: 1202-39-7、7312-27-8
PubChem CID: 688027
ChEMBL: CHEMBL5416433
UNII: 480625A7SY
EC Number: 214-866-4、872-075-5
Nikkaji: J80.092I、J81.362A

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: 216

Physicochemical properties

Melting point: 218 · 218-220 °C (lit.)
Boiling point: 366.6 · 366.6±32.0 °C(Predicted)
Density: 1.457 · 1.457±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: 25 mg/mL, · ethanol: soluble25mg/mL, very slightly hazy, faintly yellow
pka: 4.18 · 4.18±0.10(Predicted)
form: Powder or Crystalline Powder
color: White to off-white
BRN: 1872129 · 1872129
InChI: InChI=1S/C9H6Cl2O2/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5H,(H,12,13)
InChIKey: RRLUFPHCTSFKNR-DUXPYHPUSA-N
SMILES: C(O)(=O)C=CC1=CC=C(Cl)C(Cl)=C1
CAS DataBase Reference: 1202 · 1202-39-7(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 480625 A7SY · 480625A7SY

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 4 reports by companies from 1 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

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
rtecs: UD3333900
hs_code: 29163990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36-24/25
hazard_class: IRRITANT
Storage Class: 13 - Non Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications

Uses3,4-Dichlorocinnamic acid was used in the preparation of indolopiperidine CCR2B receptor antagonists possessing a conformationally restricted C-5 linker chain and a restricted piperidine ring.

General Description3,4-Dichlorocinnamic acid undergoes photodimerization in the presence of water.