3-Bromo-4-methylbenzaldehyde

HCID 816765CAS 36276-24-1

Substructure search Find similar structures

Basic information

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 properties

XLogP: 2.4
Topological polar surface area: 17.1 Å²
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
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H317-H319-H335
Precautionary statements: 280 · P280-P301+P312+P330-P302+P352-P305+P351+P338
target organs: Respiratory system
Hazard Codes: Xn
Risk Statements: 22 · 22-36/37/38-43
Safety Statements: 26 · 26-36/37
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 2913000090 · 2913000090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

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