Basic information
- CAS
180597-83-5- Standard SMILES
Cc1onc(-c2ccccc2)c1CBr- InChIKey
UICMWXWMCOJBIQ-UHFFFAOYSA-N- Molecular formula
- C11H10BrNO
- Average molar mass
- 252.11 g/mol
- Monoisotopic mass
- 250.99458
Names & identifiers
- Preferred name
- 4-(Bromomethyl)-5-methyl-3-phenylisoxazole
- IUPAC
- 4-(bromomethyl)-5-methyl-3-phenyl-1,2-oxazole
- English name
- 4-(BROMOMETHYL)-5-METHYL-3-PHENYLISOXAZOLE
- Molecular formula
- C11H10BrNO
- Molecular weight
- 252.11
Names & synonyms
4-(Bromomethyl)-5-methyl-3-phenylisoxazole180597-83-54-(bromomethyl)-5-methyl-3-phenyl-1,2-oxazoleMFCD02677680Isoxazole, 4-(bromomethyl)-5-methyl-3-phenyl-4-bromomethyl-5-methyl-3-phenyl-isoxazoleSCHEMBL935024DTXSID40379843UICMWXWMCOJBIQ-UHFFFAOYSA-NSBB101064AKOS0159123324-Bromomethyl-5-methyl-3-phenylisoxazole
Show more names
MS-22130SY3530484-(bromomethyl)-5-methyl-3-phenylisoxazolDB-0047914-(bromomethyl)-5-methyl-3-phenyl-isoxazoleF5456204-(Bromomethyl)-5-methyl-3-phenylisoxazole, AldrichCPR
Database identifiers
- CAS
180597-83-5- PubChem CID
- 2776147
- DTXSID
DTXSID40379843
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 26 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 182
Physicochemical properties
- Melting point
- 61 °C · 61 °C
- form
- solid
- InChI
- 1S/C11H10BrNO/c1-8-10(7-12)11(13-14-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3
- InChIKey
- UICMWXWMCOJBIQ-UHFFFAOYSA-N
- SMILES
- Cc1onc(-c2ccccc2)c1CBr
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H319
- Precautionary statements
- 305 · P305+P351+P338
- Risk Statements
- 34 · 34-36
- Safety Statements
- 26 · 26-36/37/39
- RIDADR
- 3261 · 3261
- WGK Germany
- 3 · 3
- HS Code
- 2934999090 · 2934999090
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
Safety data
- wgk
- 3
- ridadr
- 3261
- hs_code
- 2934999090
- risk_code
- 34-36
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 26-36/37/39
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H319
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2
- Precautionary statements
- P305+P351+P338
Chemistry & industry
Suppliers9 total
江苏艾康生物医药研发有限公司025-025-66113011 15955137747 · [email protected]
Syntechem Co.,Ltd[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
杭州陶瑞生物科技有限公司QQ1259737804 15268198094 · [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]
Related reactions
5 records
Compound notes
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