Basic information
- CAS
531-81-7- Standard SMILES
O=C(O)c1cc2ccccc2oc1=O- InChIKey
ACMLKANOGIVEPB-UHFFFAOYSA-N- Molecular formula
- C10H6O4
- Average molar mass
- 190.15 g/mol
- Monoisotopic mass
- 190.02660867
Names & identifiers
- Preferred name
- Coumarin-3-Carboxylic Acid
- IUPAC
- 2-oxochromene-3-carboxylic acid
- English name
- Coumarin-3-carboxylic acid
- Molecular formula
- C10H6O4
- Molecular weight
- 190.15
Names & synonyms
Coumarin-3-carboxylic acid531-81-72-Oxo-2H-chromene-3-carboxylic acid3-CarboxycoumarinG 1 (rodenticide)2H-1-BENZOPYRAN-3-CARBOXYLIC ACID, 2-OXO-V85UOV8788NSC-14797NSC-53239DTXSID70201183RefChem:128245DTXCID70123674
Show more names
AURORA 2057AKOS BC-1493g1(rodenticide)G I(rodenticide)RARECHEM AB KA K006OTAVA-BB BB0125160098Coumarin Carboxylic AcidCUMARIN-3-CARBOXYLIC ACID
208-518-02-Oxochromene-3-carboxylic acid2-Oxo-2H-1-benzopyran-3-carboxylic acidMFCD000068522-Oxobenzopyran-3-carboxylic acidCHEMBL83294NSC532392-Oxo-2H-chromene-3-carboxylicacid
Database identifiers
- CAS
531-81-7- PubChem CID
- 10752
- DTXSID
DTXSID70201183- ChEMBL
CHEMBL83294- ChEBI
CHEBI:192605- UNII
- V85UOV8788
- EC Number
- 208-518-0
- Nikkaji
- J1.587C
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 305
Physicochemical properties
- Melting point
- 189 · 189-192 °C (lit.)
- Boiling point
- 248.82 °C · 248.82°C (rough estimate)
- Density
- 1.2599 · 1.2599 (rough estimate)
- refractive index
- 1.538 · 1.5380 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- 13 g/l · 13g/l
- form
- Crystalline Powder
- pka
- 1.84 · 1.84±0.20(Predicted)
- color
- Light brown
- Water Solubility
- 13 g/L · 13 g/L (37 ºC)
- λmax
- 290 nm · 290nm(Phosphate buffer sol.)(lit.)
- Merck
- 14 · 14,2563
- BRN
- 154276 · 154276
- InChI
- 1S/C10H6O4/c11-9(12)7-5-6-3-1-2-4-8(6)14-10(7)13/h1-5H,(H,11,12)
- InChIKey
- ACMLKANOGIVEPB-UHFFFAOYSA-N
- SMILES
- OC(=O)C1=Cc2ccccc2OC1=O
- CAS DataBase Reference
- 531 · 531-81-7(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 85 UOV8788 · V85UOV8788
- NIST Chemistry Reference
- -3 · Benzopyran-3-carboxylic acid, 2h-1-, 2-oxo(531-81-7)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301
- Precautionary statements
- 301 · P301+P310
- PPE
- 2 · Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
- Hazard Codes
- T,Xi
- Risk Statements
- 25 · 25
- Safety Statements
- 36 · 36/37/39-45-28A
- RIDADR
- 2811 · UN 2811 6.1/PG 3
- WGK Germany
- 3 · 3
- RTECS
- 2490000 · DJ2490000
- F
- 8 · 8
- HazardClass
- 6.1 · 6.1
- PackingGroup
- II
- HS Code
- 29322090 · 29322090
- Storage Class
- 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- 3 Oral · Acute Tox. 3 Oral
- Limited Quantities
- 5 kg · 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
GHS classification
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 3 notifications to the ECHA C&L Inventory.；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
Regulatory InformationCoumarin-3-carboxylic acid: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Regulatory information
Regulatory InformationCoumarin-3-carboxylic acid: Does not have an individual approval but may be used under an appropriate group standard
Safety data
- F
- 8
- PPE
- Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
- wgk
- 3
- rtecs
- DJ2490000
- ridadr
- UN 2811 6.1/PG 3
- hs_code
- 29322090
- risk_code
- 25
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- T,Xi
- safety_code
- 36/37/39-45-28A
- hazard_class
- 6.1
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- packing_group
- II
- Hazard statements
- H301
- Limited Quantities
- 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Hazard Classifications
- Acute Tox. 3 Oral
- Precautionary statements
- P301+P310
Chemistry & industry
Applications
UsesCoumarin-3-carboxylic acid is used as pharmaceutical intermediate.
Upstream & downstream products
Downstream products
Suppliers100 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]
韶远科技(上海)有限公司021-50795510 4000665055 · [email protected]
南京凯美西化工有限公司02558748998 18951874644 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
江苏星科元信息科技有限公司400-605-7200 15335295587
郑州鸿晟医药科技有限公司0371-55695890 15637198702 · [email protected]
Syntechem Co.,Ltd[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]
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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]
南京诺利斯医药科技有限公司13901585132 · [email protected]
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西氟科技有限公司0531-85906692 15588812394
贵州迪大科技有限责任公司0851-8475-2296 18096062265 · [email protected]
山东西亚化学有限公司13355009207 13355009207 · [email protected]
玛雅试剂+86 (573) 82222445 (0)18006601000 452520369 · [email protected]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
苏州启航生物科技有限公司18151111370
北京伊诺凯科技有限公司15652467323 · [email protected]
北京泰亚杰科技有限公司021-33690831-8001 13552411790;18616022633 · [email protected]
赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
北京伊诺凯科技有限公司400-810-7969 010-59572699 · [email protected]
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上海健超生物科技有限公司150-2103-5486 18017383231 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
河南赢创生物科技有限公司15672878902 · [email protected]
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北京福源坊科技有限公司010-57903446 15869909019 · [email protected]
上海创赛科技有限公司400-6087598 15021221957 · [email protected]
上海鑫圭生物科技有限公司15121041756 · [email protected]
杭州杰恒化工有限公司0571-87396432 · [email protected]
陕西缔都医药化工有限公司029-81024372 17792795018 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
TargetMol中国（陶术生物）021-021-33632979 15002134094 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
许昌峰飞新材料科技有限公司19713077352; 19713077352 · [email protected]
sgtlifesciences pvt ltd+91-8790379245 · [email protected]
菏泽丽泽生物科技有限公司10-15853052 15853052030
上海德欣致远生物技术有限公司58088081 18317173152 · [email protected]
北京华威锐科化工科技有限公司89508211 18501085097 · [email protected]
上海源叶生物科技有限公司13636370518 · [email protected]
众鑫辰实（武汉）科技有限公司18942922096 · [email protected]
上海颖心实验室设备有限公司021-021-59178156 15300768757 · [email protected]
Additional notes
DefinitionChEBI: 2-oxo-2H-chromene-3-carboxylic acid is a member of coumarins.
Related reactions
14 records
Compound notes
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