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4-(chloromethyl)benzoic acid |
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ID: BBC/425 CAS:1642-81-5 Supplier:Aronis SMILES:C(=O)(c1ccc(cc1)CCl)O FORMULA: C8H7ClO2
MASS: 170.5930
EXACT MASS: 170.0134571
INTERATOMIC DISTANCES
C 1 C 2 O 3 C 4 C 5 O 6
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C 1 0.0000
C 2 1.3256 0.0000
O 3 1.3250 2.2936 0.0000
C 4 2.3122 1.3416 3.5220 0.0000
C 5 2.3000 1.3308 2.6493 2.3127 0.0000
O 6 1.3231 2.2958 2.2932 2.6654 3.5107 0.0000
C 7 3.5180 2.3084 3.9801 2.6699 1.3308 4.6042
C 8 3.5247 2.3127 4.6063 1.3308 2.6666 3.9961
C 9 3.9956 2.6699 4.7943 2.3084 2.3127 4.7992
Cl 10 6.0906 4.7957 6.6391 4.6042 3.9899 7.0316
C 11 5.3228 3.9971 6.0901 3.5213 3.5242 6.0973
C 7 C 8 C 9 Cl 10 C 11
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C 7 0.0000
C 8 2.3127 0.0000
C 9 1.3416 1.3308 0.0000
Cl 10 2.6591 3.5130 2.2958 0.0000
C 11 2.3106 2.3042 1.3272 1.3235 0.0000
ATOMIC CHARGES
C 1 0.3877519134
C 2 0.0797537951
O 3 -0.2405521962
C 4 0.0062920895
C 5 0.0062920895
O 6 -0.2405521962
C 7 -0.0028261273
C 8 -0.0028261273
C 9 -0.0059198326
Cl 10 -0.1085310414
C 11 0.1211176335
BOND ANGLES
8 9 7 Car Car Car 119.855
9 7 5 Car Car Car 119.855
7 9 8 Car Car Car 119.855
9 8 4 Car Car Car 120.289
TORSION ANGLES
4 2 1 3 179.974
4 2 1 6 0.026
5 2 1 3 0.026
5 2 1 6 179.974
8 4 2 1 179.974
8 4 2 5 0.026
7 5 2 1 179.974
7 5 2 4 0.026
9 7 5 2 0.026
9 8 4 2 0.026
11 9 7 5 179.974
8 9 7 5 0.026
10 11 9 7 0.026
10 11 9 8 179.974
7 9 8 4 0.026
11 9 8 4 179.974
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