4-Bromo-o-xylene

HCID 68504

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Basic information

CAS: 583-71-1
Standard SMILES: Cc1ccc(Br)cc1C
InChIKey: QOGHRLGTXVMRLM-UHFFFAOYSA-N
Molecular formula: C8H9Br
Average molar mass: 185.06 g/mol
Monoisotopic mass: 183.98876

Names & identifiers

Preferred name: 4-Bromo-o-xylene
IUPAC: 4-bromo-1,2-dimethylbenzene
English name: 4-Bromo-o-xylene
Molecular formula: C8H9Br
Molecular weight: 185.06

Names & synonyms

4-Bromo-o-xylene4-Bromo-1,2-dimethylbenzene583-71-13,4-DimethylbromobenzeneBenzene, 4-bromo-1,2-dimethyl-3,4-Xylyl bromide4-Bromo-1,2-xylene3,4-Dimethylphenyl bromide4-bromo-o-xylolAI3-07015X45692CHP5NSC-60147

Show more names

4-Bromoxylene, 98%Medetomidine Impurity 1Medetomidine Impurity 314-bromo-1,2-dimethyl-benzen4-bromo-o-xylen5-BROMO-O-XYLENEρ-Bromo-o-xylene

DTXSID9074640RefChem:98169DTXCID1042364209-518-31-Bromo-3,4-dimethylbenzeneo-Xylene, 4-bromo-4-Bromo-1,2-dimethyl-benzene4-Bromo-ortho-xylene

Database identifiers

CAS: 583-71-1
PubChem CID: 68504
DTXSID: DTXSID9074640
UNII: X45692CHP5
EC Number: 209-518-3
Nikkaji: J94.993K

Properties

Computed structural properties

XLogP: 3.9
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 90

Physicochemical properties

Melting point: 12 · −12-−10 °C
Boiling point: 215 °C · 215 °C (lit.)
Density: 1.37 g/mL · 1.37 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.555(lit.)
Flash point: 177 °F · 177 °F
storage temp.: 30 °C · Store below +30°C.
form: clear liquid
color: Colorless to Light yellow
Specific Gravity: 1.37 · 1.37
Water Solubility: Not miscible in water.
BRN: 2040354 · 2040354
InChI: 1S/C8H9Br/c1-6-3-4-8(9)5-7(6)2/h3-5H,1-2H3
InChIKey: QOGHRLGTXVMRLM-UHFFFAOYSA-N
SMILES: Cc1ccc(Br)cc1C
CAS DataBase Reference: 583 · 583-71-1(CAS DataBase Reference)
FDA UNII: 45692 CHP5 · X45692CHP5
NIST Chemistry Reference: 4 · Benzene, 4-bromo-1,2-dimethyl-(583-71-1)
EPA Substance Registry System: 4 · Benzene, 4-bromo-1,2-dimethyl- (583-71-1)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 6 · GHS06,GHS09
Signal word: Danger
Hazard statements: 331 · H331-H302-H315-H319-H335-H411-H227
Precautionary statements: 501 · P501-P273-P270-P261-P210-P271-P264-P280-P302+P352-P370+P378-P391-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330-P304+P340+P311-P403+P233-P403+P235-P405
target organs: Respiratory system
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xn,N,Xi
Risk Statements: 22 · 22-36/37/38-50/53
Safety Statements: 26 · 26-60-61-24/25
RIDADR: 1701 · UN 1701 6.1/PG 2
WGK Germany: 3 · 3
RTECS: 9020400 · CY9020400
F: 19 · 19
Hazard Note: Irritant
TSCA: TSCA listed
HazardClass: 9 · 9
HS Code: 29036990 · 29036990
Storage Class: 6.1 A · 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
Hazard Classifications: 4 OralAquatic · Acute Tox. 4 OralAquatic Acute 1Eye Irrit. 2Skin Irrit. 2STOT SE 3
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

Safety data

F: 19
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
rtecs: CY9020400
ridadr: UN 1701 6.1/PG 2
hs_code: 29036990
risk_code: 22-36/37/38-50/53
Signal word: Danger
Symbol(GHS): GHS06,GHS09
hazard_code: Xn,N,Xi
hazard_note: Irritant
safety_code: 26-60-61-24/25
hazard_class: 9
Storage Class: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
target organs: Respiratory system
Hazard statements: H331-H302-H315-H319-H335-H411-H227
Limited Quantities: 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Hazard Classifications: Acute Tox. 4 OralAquatic Acute 1Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P501-P273-P270-P261-P210-P271-P264-P280-P302+P352-P370+P378-P391-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330-P304+P340+P311-P403+P233-P403+P235-P405