Basic information
- CAS
69727-07-7- Standard SMILES
N#CC(=Cc1ccc(Cl)cc1)C(=O)O- InChIKey
MXCRRKYUQNHWLJ-UHFFFAOYSA-N- Molecular formula
- C10H6ClNO2
- Average molar mass
- 207.61 g/mol
- Monoisotopic mass
- 207.0087061
Overview
a MALDI matrix
Names & identifiers
- Preferred name
- 4-Chloro-alpha-cyanocinnamic acid
- IUPAC
- 3-(4-chlorophenyl)-2-cyanoprop-2-enoic acid
- English name
- NSC 2479
- Molecular formula
- C10H6ClNO2
- Molecular weight
- 207.61
Names & synonyms
4-chloro-alpha-cyanocinnamic acidCl-CCA cpdRefChem:9124313-(4-chlorophenyl)-2-cyanoprop-2-enoic acid69727-07-7Cinnamic acid, p-chloro-.alpha.-cyano-SCHEMBL1791408MXCRRKYUQNHWLJ-UHFFFAOYSA-Nalpha-cyano-4-chloro cinnamic acidUCA72707PD048468DB-045188
Show more names
ClCCANSC 24794-Chloro-α-cyanocinnamic acidp-Chloro-α-cyanocinnamic acidp-Chlorobenzylidenecyanoacetic acid3-(4-Chlorophenyl)-2-cyano-2-propenoic acid2-Propenoic acid, 3-(4-chlorophenyl)-2-cyano-
DS-010629
Database identifiers
- CAS
69727-07-7- PubChem CID
- 220154
- EC Number
- 689-418-8
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
- 189 · 189-191.5 °C
- Boiling point
- 377 · 377.0±32.0 °C(Predicted)
- Density
- 1.415 · 1.415±0.06 g/cm3(Predicted)
- solubility
- 100 mg/10 · methanol: soluble100mg/10 mL, clear, colorless to light yellow
- pka
- 0.55 · 0.55±0.10(Predicted)
- form
- solid
- BRN
- 2616773 · 2616773
- InChI
- 1S/C10H6ClNO2/c11-9-3-1-7(2-4-9)5-8(6-12)10(13)14/h1-5H,(H,13,14)/b8-5+
- InChIKey
- MXCRRKYUQNHWLJ-VMPITWQZSA-N
- SMILES
- OC(=O)\C(=C\c1ccc(Cl)cc1)C#N
- UNSPSC Code
- 12352101 · 12352101
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301-H312+H332
- Precautionary statements
- 280 · P280-P301+P310+P330-P302+P352+P312-P304+P340+P312
- Hazard Codes
- T
- Risk Statements
- 20 · 20/21-25
- Safety Statements
- 36 · 36/37-45
- RIDADR
- 3439 · UN 3439 6.1 / PGIII
- WGK Germany
- 3 · 3
- Storage Class
- 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- 3 OralAcute · Acute Tox. 3 OralAcute Tox. 4 DermalAcute Tox. 4 Inhalation
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.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Safety data
- wgk
- 3
- ridadr
- UN 3439 6.1 / PGIII
- risk_code
- 20/21-25
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- T
- safety_code
- 36/37-45
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard statements
- H301-H312+H332
- Hazard Classifications
- Acute Tox. 3 OralAcute Tox. 4 DermalAcute Tox. 4 Inhalation
- Precautionary statements
- P280-P301+P310+P330-P302+P352+P312-P304+P340+P312
Chemistry & industry
Applications
Usessuitable as MALDI-Matrix materialsuitable for collision-induced dissociation MS/MS (CID-MS/MS)
Suppliers3 total
Alfa Chemistry1-516-6625404 · [email protected]
天津康利欣科技有限公司18622939839 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 18651614124 · [email protected]
Related reactions
1 records
Compound notes
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