Basic information
- CAS
20374-46-3- Standard SMILES
N#C/C(=C\c1ccc(Cl)cc1)C(=O)O- InChIKey
MXCRRKYUQNHWLJ-VMPITWQZSA-N- Molecular formula
- C10H6ClNO2
- Average molar mass
- 207.61 g/mol
- Monoisotopic mass
- 207.0087061
Names & identifiers
- Preferred name
- (2E)-3-(4-chlorophenyl)-2-cyanoprop-2-enoic acid
- IUPAC
- (E)-3-(4-chlorophenyl)-2-cyanoprop-2-enoic acid
- English name
- 3-(4-Chlorophenyl)-2-cyanoacrylic acid
- Molecular formula
- C10H6ClNO2
- Molecular weight
- 207.61
Names & synonyms
20374-46-3(2E)-3-(4-chlorophenyl)-2-cyanoprop-2-enoic acidRefChem:396493830-876-73-(4-chlorophenyl)-2-cyanoacrylic acid4-Chloro-|A-cyanocinnamic acid(E)-3-(4-chlorophenyl)-2-cyanoprop-2-enoic acid(E)-3-(4-chlorophenyl)-2-cyanoacrylic acid2-Propenoic acid, 3-(4-chlorophenyl)-2-cyano-, (2E)-CHEMBL3582403MFCD023171723-(4-chlorophenyl)-2-cyanoprop-2-enoic acid
Show more names
4-Chloro-α-cyanocinnamic Acid4-chloro-.alpha.-Cyanocinnamic Acid4-chloro-α-Cyanocinnamic Acid (Cl-CCA)(E)-3-(4-chlorophenyl)-2-cyano-2-propenoate(2E)-3-(4-Chlorophenyl)-2-cyanoacrylic acid(E)-2-Cyano-3-(naphthalen-2-yl)acrylic Acid(2E)-3-(4-Chlorophenyl)-2-cyano-2-propenoic Acidtrans-3-(4-Chlorophenyl)-2-cyanoprop-2-enoic acid
4-Chloro-?-cyanocinnamic Acid69727-07-73-(4-Chloro-phenyl)-2-cyano-acrylic acidorb2299482SCHEMBL1791407BDBM50092063SBB093928TN7272
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 61.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 294
Physicochemical properties
- Melting point
- 191 · 191-193
- Boiling point
- 377 · 377.0±32.0 °C(Predicted)
- Density
- 1.415 · 1.415±0.06 g/cm3(Predicted)
- solubility
- 14 mg/ml; · DMF: 14 mg/ml; DMF:PBS (pH 7.2) (1:9): 0.1 mg/ml; DMSO: 14 mg/ml
- form
- A crystalline solid
- pka
- 0.55 · 0.55±0.10(Predicted)
- CAS DataBase Reference
- 20374 · 20374-46-3(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H335-H302+H312+H332-H315
- Precautionary statements
- 261 · P261-P271-P280
- Hazard Codes
- Xi
- HazardClass
- IRRITANT
- HS Code
- 2926907090 · 2926907090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P317, P321, P330, P362+P364, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Hazard information
Hazard Classes and Categories
Acute Tox. 3 (100%)
Acute Tox. 3 (100%)
Safety data
- hs_code
- 2926907090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_class
- IRRITANT
- Hazard statements
- H319-H335-H302+H312+H332-H315
- Precautionary statements
- P261-P271-P280
Chemistry & industry
Applications
Description4-chloro-α-cyanocinnamic acid (Cl-CCA) is a phenylpropanoid, related to cinnamic acid, which is synthesized by plants from phenylalanine. Cl-CCA readily co-crystallizes with various biomolecules (e.g., peptides, nucleic acids, etc.).
Uses4-Chloro-α-cyanocinnamic Acid (cas# 20374-46-3) is a compound useful in organic synthesis.
Suppliers23 total
陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
广州佳途科技股份有限公司81960175-877 18933936954 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
MedBio脉铂医药021-69568360 18916172912 · [email protected]
凯试(上海)科技有限公司021-50135380 · [email protected]
TargetMol 中国（陶术生物）
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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