Basic information
- CAS
130628-75-0- Standard SMILES
Cc1cc(CBr)no1- InChIKey
ASGJFGPILHALRC-UHFFFAOYSA-N- Molecular formula
- C5H6BrNO
- Average molar mass
- 176.01 g/mol
- Monoisotopic mass
- 174.96328
Names & identifiers
- Preferred name
- 3-(Bromomethyl)-5-methylisoxazole
- IUPAC
- 3-(bromomethyl)-5-methyl-1,2-oxazole
- English name
- 3-(Bromomethyl)-5-methylisoxazole
- Molecular formula
- C5H6BrNO
- Molecular weight
- 176.01
Names & synonyms
3-(Bromomethyl)-5-methylisoxazole130628-75-0DTXSID70379972RefChem:275195DTXCID80330998691-819-83-(bromomethyl)-5-methyl-1,2-oxazole3-Bromomethyl-5-methyl-isoxazoleMFCD02677720Isoxazole, 3-(bromomethyl)-5-methyl-3-bromomethyl-5-methylisoxazoleSCHEMBL125303
Show more names
3-BroroMethyl-5-Methylisoxazole3-BroMoMethyl-5-Methyl-isoxazole, 95+%Isoxazole, 3-(bromomethyl)-5-methyl- (9CI)
3-(bromomethyl)-5-methylisoxazolASGJFGPILHALRC-UHFFFAOYSA-N3-(bromomethyl)-5-methylisooxazoleSBB089113AKOS006230462CS-10406SY024821CS-0085258
Database identifiers
- CAS
130628-75-0- PubChem CID
- 2776304
- DTXSID
DTXSID70379972- EC Number
- 691-819-8
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 26 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 78
Physicochemical properties
- Boiling point
- 44 °C · 44°C (0.4 mmHg)
- Density
- 1.582 · 1.582±0.06 g/cm3(Predicted)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- pka
- -3.41 · -3.41±0.12(Predicted)
- form
- liquid
- color
- Clear, light yellow
- InChI
- InChI=1S/C5H6BrNO/c1-4-2-5(3-6)7-8-4/h2H,3H2,1H3
- InChIKey
- ASGJFGPILHALRC-UHFFFAOYSA-N
- SMILES
- O1C(C)=CC(CBr)=N1
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
- Hazard statements
- 314 · H314
- Precautionary statements
- 280 · P280-P305+P351+P338-P310
- Hazard Codes
- C,Xn
- Risk Statements
- 34 · 34-36-22
- Safety Statements
- 26 · 26-36/37/39-45
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
Danger
H302+H312+H332 (33.3%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]；H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (33.3%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H314 (66.7%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H315 (33.3%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (33.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (33.3%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 3 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 (33.3%)；Acute Tox. 4 (33.3%)；Skin Corr. 1B (66.7%)；Skin Irrit. 2 (33.3%)；Eye Irrit. 2 (33.3%)；Acute Tox. 4 (33.3%)；STOT SE 3 (66.7%)
Safety data
- ridadr
- 3265
- hs_code
- 2934999090
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers57 total
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
常州金和生物科技有限公司18796930758 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
上海骏腾医药科技有限公司15900602605 15900602605 · [email protected]
北京炎礼生物科技有限公司18600731423 · [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]
北京华威锐科化工有限公司0757-86329057 18934348241 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
Young Lively PharminBlock Co.,Ltd18600731423 · [email protected]
上海相辉医药科技有限公司
Related reactions
50 records
Compound notes
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