3-Bromo-4-methylbenzaldehyde
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Basic information
- CAS
36276-24-1- Standard SMILES
Cc1ccc(C=O)cc1Br- InChIKey
WTXXUAHMTVAQHW-UHFFFAOYSA-N- Molecular formula
- C8H7BrO
- Average molar mass
- 199.04 g/mol
- Monoisotopic mass
- 197.96802694
Names & identifiers
- Preferred name
- 3-Bromo-4-methylbenzaldehyde
- IUPAC
- 3-bromo-4-methylbenzaldehyde
- English name
- 3-Bromo-4-methylbenzaldehyde
- Molecular formula
- C8H7BrO
- Molecular weight
- 199.04
Names & synonyms
3-bromo-4-methylbenzaldehyde36276-24-1DTXSID80355702RefChem:277482DTXCID50306761694-591-8MFCD04971197Benzaldehyde, 3-bromo-4-methyl-3-Bromo-4-methyl benzaldehyde4-methyl-3-bromobenzaldehyde3-Bromo-4-methyl-benzaldehydeSCHEMBL154851
Show more names
3-Bromo-p-tolualdehyde3-bromo-4-methyl Benzalehyde3-Bromo-4-methylbenzaldehyde 97%JR-13806, 3-Bromo-4-methylbenzaldehyde, 97%3-bromo-4-methylbenzaldehyde(SALTDATA: FREE)
CK2091GEO-02926AKOS000295673CS-W019169DS-2614AC-25284B5073EN300-123431
Database identifiers
- CAS
36276-24-1- PubChem CID
- 816765
- DTXSID
DTXSID80355702- EC Number
- 694-591-8
- Nikkaji
- J3.408.428I
Properties
Computed structural propertiesFilling in
- XLogP
- 2.4
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 124
Physicochemical properties
- Melting point
- 47 · 47-52℃
- Boiling point
- 79 · 79-86 °C(Press: 0.5 Torr)
- Density
- 1.49 · 1.490±0.06 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- soluble in Methanol
- form
- powder to crystal
- color
- White to Almost white
- InChI
- InChI=1S/C8H7BrO/c1-6-2-3-7(5-10)4-8(6)9/h2-5H,1H3
- InChIKey
- WTXXUAHMTVAQHW-UHFFFAOYSA-N
- SMILES
- C(=O)C1=CC=C(C)C(Br)=C1
- CAS DataBase Reference
- 36276 · 36276-24-1
- Comptox DTXSID
- 80355702 · DTXSID80355702
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
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 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (97.6%)
Safety data
- wgk
- 3
- hs_code
- 2913000090
- risk_code
- 22-36/37/38-43
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 26-36/37
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H302-H315-H317-H319-H335
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3
- Precautionary statements
- P280-P301+P312+P330-P302+P352-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
19 records
Compound notes
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