Basic information
- CAS
87967-95-1- Standard SMILES
Cc1onc(-c2ccccc2)c1C=O- InChIKey
SMSBKEHQYUYAHK-UHFFFAOYSA-N- Molecular formula
- C11H9NO2
- Average molar mass
- 187.19 g/mol
- Monoisotopic mass
- 187.06332853
Names & identifiers
- Preferred name
- 5-Methyl-3-phenylisoxazole-4-carboxaldehyde
- IUPAC
- 5-methyl-3-phenyl-1,2-oxazole-4-carbaldehyde
- English name
- 5-Methyl-3-phenyl-4-isoxazolecarbaldehyde
- Molecular formula
- C11H9NO2
- Molecular weight
- 187.19
Names & synonyms
5-Methyl-3-phenylisoxazole-4-carboxaldehydeRefChem:537100623-098-287967-95-15-methyl-3-phenylisoxazole-4-carbaldehyde5-methyl-3-phenyl-1,2-oxazole-4-carbaldehyde5-METHYL-3-PHENYL-4-ISOXAZOLECARBALDEHYDE5-methyl-3-phenyl-isoxazole-4-carbaldehydeMFCD02677714DTXSID60379840CS-02066164-Isoxazolecarboxaldehyde, 5-methyl-3-phenyl-
Show more names
BUTTPARK 154\16-945-Methyl-3-phenylisoxazole-4-carboxaldehyde 97%5-Methyl-3-phenylisoxazole-4-carboxaldehyde, 97%,JR-8156, 5-Methyl-3-phenylisoxazole-4-carbaldehyde, 97%
SCHEMBL195456SCHEMBL6380887SBB090559AKOS022642404PS-4240BP-103783-phenyl-5-methyl-4-isoxazolecarbaldehydeDB-011028
Database identifiers
- CAS
87967-95-1- PubChem CID
- 2776144
- DTXSID
DTXSID60379840- EC Number
- 623-098-2
- Nikkaji
- J282.191E
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 43.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 201
Physicochemical properties
- Melting point
- 51 · 51-54 °C
- Boiling point
- 110 · 110-112°C
- Density
- 1.179 · 1.179±0.06 g/cm3(Predicted)
- Flash point
- 110 °C · 110 °C
- storage temp.
- 2 · 2-8°C
- pka
- -3.98 · -3.98±0.50(Predicted)
- form
- powder
- Sensitive
- Light Sensitive
- InChI
- 1S/C11H9NO2/c1-8-10(7-13)11(12-14-8)9-5-3-2-4-6-9/h2-7H,1H3
- InChIKey
- SMSBKEHQYUYAHK-UHFFFAOYSA-N
- SMILES
- Cc1onc(-c2ccccc2)c1C=O
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi,Xn
- Risk Statements
- 22 · 22
- Safety Statements
- 24 · 24/25
- WGK Germany
- 3 · 3
- HS Code
- 2934999090 · 2934999090
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 Oral · Acute Tox. 4 Oral
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (90.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 43 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (90.7%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 2934999090
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- safety_code
- 24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Suppliers23 total
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
Aladdin Scientific[email protected]
石家庄衍晟生物科技有限公司18332018567; 18332018567 · [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]
重庆旭晗科技有限公司13668063927; 13668063927 · [email protected]
赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
HBCChem, Inc.+1-510-219-6317 · [email protected]
凯试（上海）科技有限公司021-50135380 · [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]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
Guangzhou Yuheng Pharmaceutical Technology Co., Ltd+8613580539051 · [email protected]
天津凯利奇生物科技有限公司15076683720 · [email protected]
广州市金华大化学试剂有限公司020-84383047 · [email protected]
江苏艾康生物医药研发有限公司025-58851090 13913916777 · [email protected]
上海晶石医药科技有限公司021-000000 · [email protected]
河南伊诺凯新材料有限公司15565215982 15565215982 · [email protected]
河南伊诺凯新材料有限公司17634273666 · [email protected]
重庆卡兰医药有限公司[email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
上海进取者生物医药科技有限公司1 · [email protected]
Related reactions
14 records
Compound notes
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