Basic information
- CAS
92-45-5- Standard SMILES
O=c1oc2ccccc2cc1Cl- InChIKey
CKCOPMSBJBNBCQ-UHFFFAOYSA-N- Molecular formula
- C9H5ClO2
- Average molar mass
- 180.59 g/mol
- Monoisotopic mass
- 179.9978071
Names & identifiers
- Preferred name
- 3-Chlorocoumarin
- IUPAC
- 3-chlorochromen-2-one
- English name
- 3-Chlorocoumarin
- Molecular formula
- C9H5ClO2
- Molecular weight
- 180.59
Names & synonyms
3-ChlorocoumarinRefChem:500474623-091-492-45-53-chlorochromen-2-one3-Chloro-2H-chromen-2-oneCoumarin, 3-chloro-3-Chloro-2H-1-benzopyran-2-one2H-1-Benzopyran-2-one, 3-chloro-MFCD00024073NSC54855NSC 54855
Show more names
3-Chlorocoumarin >3-Chlorocoumarin 97%3-CHLOROCOUMARIN ISO 9001：2015 REACH
3-Chlorocoumarin, 97%SCHEMBL1091133SCHEMBL1091330SCHEMBL3082095DTXSID10238817CKCOPMSBJBNBCQ-UHFFFAOYSA-NHMS1607G19NSC-54855
Database identifiers
- CAS
92-45-5- PubChem CID
- 96133
- DTXSID
DTXSID10238817- EC Number
- 623-091-4
- Nikkaji
- J662.703J
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 235
Physicochemical properties
- Melting point
- 121 · 121-125 °C (lit.)
- solubility
- soluble in Toluene
- form
- powder to crystal
- color
- White to Light yellow to Light orange
- InChI
- 1S/C9H5ClO2/c10-7-5-6-3-1-2-4-8(6)12-9(7)11/h1-5H
- InChIKey
- CKCOPMSBJBNBCQ-UHFFFAOYSA-N
- SMILES
- ClC1=Cc2ccccc2OC1=O
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H319
- Precautionary statements
- 264 · P264-P270-P280-P301+P312-P305+P351+P338-P337+P313
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22-36
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 (90.9%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 44 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (90.9%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- hs_code
- 2932209090
- risk_code
- 22-36
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 26-36
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H319
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2
- Precautionary statements
- P264-P270-P280-P301+P312-P305+P351+P338-P337+P313
Chemistry & industry
Suppliers35 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Aladdin Scientific[email protected]
Syntechem Co.,Ltd[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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