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Basic information
- CAS
16642-94-7- Standard SMILES
N#Cc1ccc(/C=C/C(=O)O)cc1- InChIKey
USVZQKYCNGNRBV-AATRIKPKSA-N- Molecular formula
- C10H7NO2
- Average molar mass
- 173.17 g/mol
- Monoisotopic mass
- 173.04767847
Names & identifiers
- Preferred name
- (2E)-3-(4-Cyanophenyl)-2-propenoic acid
- IUPAC
- (E)-3-(4-cyanophenyl)prop-2-enoic acid
- English name
- 4-Cyanocinnamic acid
- Molecular formula
- C10H7NO2
- Molecular weight
- 173.17
Names & synonyms
16642-94-7(2E)-3-(4-cyanophenyl)prop-2-enoic acidDTXSID801277921(2e)-3-(4-cyanophenyl)-2-propenoic acidRefChem:396498DTXCID001708435812-449-74-Cyanocinnamic acid18664-39-6(E)-3-(4-Cyanophenyl)acrylic acidtrans-4-Cyanocinnamic acid3-(4-cyanophenyl)acrylic acid
Show more names
AKOS BAR-2475-3-(4-Cyanophenyl)RARECHEM BK HD C0084-Cyanocinnamic acid 98%trans-4-Cyanocinnamicacid98%trans-4-Cyanocinnamic acid 98%
(E)-3-(4-cyanophenyl)prop-2-enoic acid2-Propenoic acid, 3-(4-cyanophenyl)-, (2E)-MFCD000168452-Propenoic acid, 3-(4-cyanophenyl)-, (E)-3-(4-cyanophenyl)-2-propenoic acid(E)-4-cyanocinnamic acid2-Propenoic acid, 3-(4-cyanophenyl)-(E)-3-(4-Cyanophenyl)acrylicacid
Database identifiers
- CAS
16642-94-7、18664-39-6- PubChem CID
- 735786
- DTXSID
DTXSID801277921- EC Number
- 242-484-8、812-449-7
- Nikkaji
Properties
Computed structural propertiesFilling in
- XLogP
- 1.5
- Topological polar surface area
- 61.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 253
Physicochemical properties
- Melting point
- 245 · 245-248
- Boiling point
- 380.4 · 380.4±25.0 °C(Predicted)
- Density
- 1.26 · 1.26±0.1 g/cm3(Predicted)
- storage temp.
- Store at room temperature
- form
- solid
- pka
- 4.13 · 4.13±0.10(Predicted)
- color
- White
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 280 · P280-P305+P351+P338
- Hazard Codes
- Xi
- Hazard Note
- Irritant
- HS Code
- 2916399090 · 2916399090
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
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (33.3%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (33.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (33.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (33.3%)；Eye Irrit. 2A (33.3%)；STOT SE 3 (33.3%)
Safety data
- hs_code
- 2916399090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- Hazard statements
- H302
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers35 total
上海康恩博医药科技有限公司（科小研试剂）400-1388-521 17510465506 · [email protected]
宁波振岳医药科技有限公司19817745290 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Aladdin Scientific[email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]
烟台盛凯伦生物制品有限公司13356901049 · [email protected]
河南阿尔法化工有限公司0371-55013243 15324716602 · [email protected]
宝鸡缔都医药化工有限公司029-81145305 17791533577 · [email protected]
上海健超生物科技有限公司15021035486 18081542813 · [email protected]
Related reactions
3 records
Compound notes
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